PubChemLite - 1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-n-(5-methyl-2-thiazolyl)- (C26H22FN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(S1)NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H22FN5O4S/c1-15-13-29-26(37-15)30-23(34)17-7-8-19(27)20-18(14-28-21(17)20)22(33)25(36)32-11-9-31(10-12-32)24(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,30,34)

InChIKey

YSYJDZGIPBGFOZ-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	520.14491	217.8
[M+Na]+	542.12685	223.2
[M-H]-	518.13035	225.0
[M+NH4]+	537.17145	221.8
[M+K]+	558.10079	217.0
[M+H-H2O]+	502.13489	207.9
[M+HCOO]-	564.13583	225.5
[M+CH3COO]-	578.15148	223.5
[M+Na-2H]-	540.11230	211.4
[M]+	519.13708	217.5
[M]-	519.13818	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.14491

217.8

[M+Na]+

542.12685

223.2

[M-H]-

518.13035

225.0

[M+NH4]+

537.17145

221.8

[M+K]+

558.10079

217.0

[M+H-H2O]+

502.13489

207.9

[M+HCOO]-

564.13583

225.5

[M+CH3COO]-

578.15148

223.5

[M+Na-2H]-

540.11230

211.4

[M]+

519.13708

217.5

[M]-

519.13818

217.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-n-(5-methyl-2-thiazolyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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