CID 6479383

Chembl435020

Structural Information

Molecular Formula
C22H24N4O2S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC=C(C=C3)N(C)C)N=C1N
InChI
InChI=1S/C22H24N4O2S/c1-6-7-19(16-8-11-18(12-9-16)25(4)5)17-10-13-20-21(14-17)26(22(23)24-20)29(27,28)15(2)3/h1,7-15H,2-5H3,(H2,23,24)/b19-7+
InChIKey
GIWDOOQZESBERP-FBCYGCLPSA-N
Compound name
6-[(E)-1-[4-(dimethylamino)phenyl]but-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.162 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16928 212.1
[M+Na]+ 431.15122 221.9
[M-H]- 407.15472 215.6
[M+NH4]+ 426.19582 221.5
[M+K]+ 447.12516 214.8
[M+H-H2O]+ 391.15926 197.1
[M+HCOO]- 453.16020 221.1
[M+CH3COO]- 467.17585 233.8
[M+Na-2H]- 429.13667 208.4
[M]+ 408.16145 210.2
[M]- 408.16255 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.