CID 474512

Schembl9281985

Structural Information

Molecular Formula
C17H18ClN3O2S
SMILES
CC1=CC(=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)Cl)N
InChI
InChI=1S/C17H18ClN3O2S/c1-9-6-13(19)12(10(2)16(9)23-3)8-24(22)17-20-14-5-4-11(18)7-15(14)21-17/h4-7H,8,19H2,1-3H3,(H,20,21)
InChIKey
GQSSSLCDLRAPCT-UHFFFAOYSA-N
Compound name
2-[(6-chloro-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methoxy-3,5-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

363.0808 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08808 182.5
[M+Na]+ 386.07002 194.8
[M-H]- 362.07352 187.6
[M+NH4]+ 381.11462 196.6
[M+K]+ 402.04396 187.1
[M+H-H2O]+ 346.07806 175.9
[M+HCOO]- 408.07900 194.0
[M+CH3COO]- 422.09465 193.5
[M+Na-2H]- 384.05547 181.2
[M]+ 363.08025 189.7
[M]- 363.08135 189.7
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

patents stripe