PubChemLite - 1h-indole-7-carboxamide, 3-[2-[4-[(1-azetidinylsulfonyl)-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-n-methyl- (C19H22FN5O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)S(=O)(=O)N4CCC4

InChI

InChI=1S/C19H22FN5O5S/c1-21-18(27)12-3-4-14(20)15-13(11-22-16(12)15)17(26)19(28)23-7-9-25(10-8-23)31(29,30)24-5-2-6-24/h3-4,11,22H,2,5-10H2,1H3,(H,21,27)

InChIKey

KLSPODKWHLXPQI-UHFFFAOYSA-N

Compound name

3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-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]+	452.13985	203.0
[M+Na]+	474.12179	205.0
[M-H]-	450.12529	204.6
[M+NH4]+	469.16639	201.2
[M+K]+	490.09573	204.2
[M+H-H2O]+	434.12983	186.9
[M+HCOO]-	496.13077	206.6
[M+CH3COO]-	510.14642	229.2
[M+Na-2H]-	472.10724	199.3
[M]+	451.13202	209.3
[M]-	451.13312	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13985

203.0

[M+Na]+

474.12179

205.0

[M-H]-

450.12529

204.6

[M+NH4]+

469.16639

201.2

[M+K]+

490.09573

204.2

[M+H-H2O]+

434.12983

186.9

[M+HCOO]-

496.13077

206.6

[M+CH3COO]-

510.14642

229.2

[M+Na-2H]-

472.10724

199.3

[M]+

451.13202

209.3

[M]-

451.13312

209.3

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-[(1-azetidinylsulfonyl)-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-n-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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