Chembl6166782 (C21H23N7O2S)

Structural Information

Molecular Formula

SMILES

CC#CCN1C=C(C=N1)N(C2CC2)C3=NC(=C(S3)C4=CC(=CN4)C(=O)N(C)C)C(=O)N

InChI

InChI=1S/C21H23N7O2S/c1-4-5-8-27-12-15(11-24-27)28(14-6-7-14)21-25-17(19(22)29)18(31-21)16-9-13(10-23-16)20(30)26(2)3/h9-12,14,23H,6-8H2,1-3H3,(H2,22,29)

InChIKey

JLNAZAXGWJVJEC-UHFFFAOYSA-N

Compound name

2-[(1-but-2-ynylpyrazol-4-yl)-cyclopropylamino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-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]+	438.170676	199.9
[M+Na]+	460.152618	212.9
[M-H]-	436.156124	208.2
[M+NH4]+	455.197223	205.2
[M+K]+	476.126558	203.8
[M+H-H2O]+	420.160660	187.5
[M+HCOO]-	482.161601	213.6
[M+CH3COO]-	496.177251	207.7
[M+Na-2H]-	458.138066	193.8
[M]+	437.16285142	201.9
[M]-	437.16394858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.170676

199.9

[M+Na]+

460.152618

212.9

[M-H]-

436.156124

208.2

[M+NH4]+

455.197223

205.2

[M+K]+

476.126558

203.8

[M+H-H2O]+

420.160660

187.5

[M+HCOO]-

482.161601

213.6

[M+CH3COO]-

496.177251

207.7

[M+Na-2H]-

458.138066

193.8

[M]+

437.16285142

201.9

[M]-

437.16394858

201.9

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

Chembl6166782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe