CID 6479382

Chembl129705

Structural Information

Molecular Formula
C21H21N3O2S
SMILES
CC1=CC=C(C=C1)/C(=C\C#C)/C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N
InChI
InChI=1S/C21H21N3O2S/c1-5-6-18(16-9-7-15(4)8-10-16)17-11-12-19-20(13-17)24(21(22)23-19)27(25,26)14(2)3/h1,6-14H,2-4H3,(H2,22,23)/b18-6+
InChIKey
GGWAYOFYCWGIKS-NGYBGAFCSA-N
Compound name
6-[(E)-1-(4-methylphenyl)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

379.13544 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14272 204.8
[M+Na]+ 402.12466 216.1
[M-H]- 378.12816 207.5
[M+NH4]+ 397.16926 215.2
[M+K]+ 418.09860 207.7
[M+H-H2O]+ 362.13270 190.4
[M+HCOO]- 424.13364 213.0
[M+CH3COO]- 438.14929 223.7
[M+Na-2H]- 400.11011 201.2
[M]+ 379.13489 202.2
[M]- 379.13599 202.2
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.