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

7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.