PubChemLite - 1h-indole-7-carboxamide, 3-[2-[4-[(diethylamino)sulfonyl]-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-n-methyl- (C20H26FN5O5S)

Structural Information

Molecular Formula

SMILES

CCN(CC)S(=O)(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C(=O)NC

InChI

InChI=1S/C20H26FN5O5S/c1-4-25(5-2)32(30,31)26-10-8-24(9-11-26)20(29)18(27)14-12-23-17-13(19(28)22-3)6-7-15(21)16(14)17/h6-7,12,23H,4-5,8-11H2,1-3H3,(H,22,28)

InChIKey

ZOKLSRUQVLJMDD-UHFFFAOYSA-N

Compound name

3-[2-[4-(diethylsulfamoyl)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]+	468.17116	205.5
[M+Na]+	490.15310	209.8
[M-H]-	466.15660	207.6
[M+NH4]+	485.19770	211.8
[M+K]+	506.12704	206.4
[M+H-H2O]+	450.16114	196.5
[M+HCOO]-	512.16208	213.7
[M+CH3COO]-	526.17773	237.1
[M+Na-2H]-	488.13855	203.5
[M]+	467.16333	207.2
[M]-	467.16443	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17116

205.5

[M+Na]+

490.15310

209.8

[M-H]-

466.15660

207.6

[M+NH4]+

485.19770

211.8

[M+K]+

506.12704

206.4

[M+H-H2O]+

450.16114

196.5

[M+HCOO]-

512.16208

213.7

[M+CH3COO]-

526.17773

237.1

[M+Na-2H]-

488.13855

203.5

[M]+

467.16333

207.2

[M]-

467.16443

207.2

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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