CID 474510

Chembl282218

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CC1=C(C(=C(C=C1)C)N)CS(=O)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H17N3OS/c1-10-7-8-11(2)15(17)12(10)9-21(20)16-18-13-5-3-4-6-14(13)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKey
AMUYMXGHHNLGLE-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

299.10922 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 167.9
[M+Na]+ 322.09844 178.9
[M-H]- 298.10194 172.6
[M+NH4]+ 317.14304 183.4
[M+K]+ 338.07238 171.9
[M+H-H2O]+ 282.10648 160.6
[M+HCOO]- 344.10742 184.4
[M+CH3COO]- 358.12307 179.5
[M+Na-2H]- 320.08389 168.9
[M]+ 299.10867 170.6
[M]- 299.10977 170.6
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