CID 5272017

Chembl67044

Structural Information

Molecular Formula
C17H17N5O2S
SMILES
CS(=O)(=O)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H17N5O2S/c1-25(23,24)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
OFSKGFJEDFZSSW-UHFFFAOYSA-N
Compound name
1-[[1-(2-methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

355.1103 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11758 185.2
[M+Na]+ 378.09952 199.2
[M-H]- 354.10302 189.7
[M+NH4]+ 373.14412 198.2
[M+K]+ 394.07346 192.8
[M+H-H2O]+ 338.10756 177.0
[M+HCOO]- 400.10850 200.4
[M+CH3COO]- 414.12415 196.4
[M+Na-2H]- 376.08497 188.8
[M]+ 355.10975 194.3
[M]- 355.11085 194.3
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