CID 474513

Chembl20162

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
CC1=CC(=C(C(=C1OC)C)CS(=O)C2=NC3=CC=CC=C3N2)N
InChI
InChI=1S/C17H19N3O2S/c1-10-8-13(18)12(11(2)16(10)22-3)9-23(21)17-19-14-6-4-5-7-15(14)20-17/h4-8H,9,18H2,1-3H3,(H,19,20)
InChIKey
JIRSMMWRLLORGL-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methoxy-3,5-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

329.1198 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12708 176.1
[M+Na]+ 352.10902 187.0
[M-H]- 328.11252 180.9
[M+NH4]+ 347.15362 190.4
[M+K]+ 368.08296 180.5
[M+H-H2O]+ 312.11706 168.6
[M+HCOO]- 374.11800 192.3
[M+CH3COO]- 388.13365 187.2
[M+Na-2H]- 350.09447 175.9
[M]+ 329.11925 180.8
[M]- 329.12035 180.8
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

patents stripe