CID 119157

100924-68-3

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CN(C)C1=CC=CC=C1CS(=O)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H17N3OS/c1-19(2)15-10-6-3-7-12(15)11-21(20)16-17-13-8-4-5-9-14(13)18-16/h3-10H,11H2,1-2H3,(H,17,18)
InChIKey
JVIHSTYYPRUSFG-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

113
Patents

299.10922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 167.2
[M+Na]+ 322.09844 176.5
[M-H]- 298.10194 173.1
[M+NH4]+ 317.14304 183.0
[M+K]+ 338.07238 171.3
[M+H-H2O]+ 282.10648 159.2
[M+HCOO]- 344.10742 184.8
[M+CH3COO]- 358.12307 178.9
[M+Na-2H]- 320.08389 169.9
[M]+ 299.10867 171.2
[M]- 299.10977 171.2
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