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
1
Annotation Hits

0
References

39
Patents

226.0967 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10398 146.9
[M+Na]+ 249.08592 157.5
[M-H]- 225.08942 148.7
[M+NH4]+ 244.13052 159.2
[M+K]+ 265.05986 152.1
[M+H-H2O]+ 209.09396 135.6
[M+HCOO]- 271.09490 166.8
[M+CH3COO]- 285.11055 158.5
[M+Na-2H]- 247.07137 152.5
[M]+ 226.09615 147.0
[M]- 226.09725 147.0
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