CID 6479386

Chembl340562

Structural Information

Molecular Formula
C20H18ClN3O2S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC(=CC=C3)Cl)N=C1N
InChI
InChI=1S/C20H18ClN3O2S/c1-4-6-17(14-7-5-8-16(21)11-14)15-9-10-18-19(12-15)24(20(22)23-18)27(25,26)13(2)3/h1,5-13H,2-3H3,(H2,22,23)/b17-6+
InChIKey
YCQOQCWWWLHPBR-UBKPWBPPSA-N
Compound name
6-[(Z)-1-(3-chlorophenyl)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

399.0808 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08808 206.7
[M+Na]+ 422.07002 219.2
[M-H]- 398.07352 209.6
[M+NH4]+ 417.11462 217.3
[M+K]+ 438.04396 209.6
[M+H-H2O]+ 382.07806 193.1
[M+HCOO]- 444.07900 211.2
[M+CH3COO]- 458.09465 224.2
[M+Na-2H]- 420.05547 203.3
[M]+ 399.08025 205.8
[M]- 399.08135 205.8
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.