CID 5272018

Chembl292996

Structural Information

Molecular Formula
C17H15N5O2
SMILES
COC(=O)CN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H15N5O2/c1-24-17(23)11-21-14-8-4-2-6-12(14)18-16(21)10-22-15-9-5-3-7-13(15)19-20-22/h2-9H,10-11H2,1H3
InChIKey
MJGIJBLJCSXRDD-UHFFFAOYSA-N
Compound name
methyl 2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1226 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12988 174.2
[M+Na]+ 344.11182 186.3
[M-H]- 320.11532 178.1
[M+NH4]+ 339.15642 187.3
[M+K]+ 360.08576 180.6
[M+H-H2O]+ 304.11986 163.7
[M+HCOO]- 366.12080 194.1
[M+CH3COO]- 380.13645 185.6
[M+Na-2H]- 342.09727 178.7
[M]+ 321.12205 181.2
[M]- 321.12315 181.2
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

No patent data available for this compound.