CID 5272016

Chembl68123

Structural Information

Molecular Formula
C17H17N5OS
SMILES
CS(=O)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H17N5OS/c1-24(23)11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3
InChIKey
RKLGYXKJAPAMOF-UHFFFAOYSA-N
Compound name
1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

339.1154 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12268 178.1
[M+Na]+ 362.10462 191.7
[M-H]- 338.10812 182.5
[M+NH4]+ 357.14922 191.9
[M+K]+ 378.07856 185.2
[M+H-H2O]+ 322.11266 169.5
[M+HCOO]- 384.11360 193.7
[M+CH3COO]- 398.12925 189.6
[M+Na-2H]- 360.09007 180.0
[M]+ 339.11485 186.7
[M]- 339.11595 186.7
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