CID 68826

Bentemazole

Structural Information

Molecular Formula

C₁₁H₁₀N₆

SMILES

C1=CC=C(C=C1)CN2C=CN=C2C3=NNN=N3

InChI

InChI=1S/C11H10N6/c1-2-4-9(5-3-1)8-17-7-6-12-11(17)10-13-15-16-14-10/h1-7H,8H2,(H,13,14,15,16)

InChIKey

YIMUZODUAWKOQL-UHFFFAOYSA-N

Compound name

5-(1-benzylimidazol-2-yl)-2H-tetrazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 40
Patents: 226.0967 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.103976	146.9
[M+Na]+	249.085918	157.5
[M-H]-	225.089424	148.7
[M+NH4]+	244.130523	159.2
[M+K]+	265.059858	152.1
[M+H-H2O]+	209.093960	135.6
[M+HCOO]-	271.094901	166.8
[M+CH3COO]-	285.110551	158.5
[M+Na-2H]-	247.071366	152.5
[M]+	226.09615142	147.0
[M]-	226.09724858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe