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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.