CID 283931

5-benzoyl-2h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C8H6N4O
SMILES
C1=CC=C(C=C1)C(=O)C2=NNN=N2
InChI
InChI=1S/C8H6N4O/c13-7(8-9-11-12-10-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11,12)
InChIKey
IYLAFLZKTGDJQK-UHFFFAOYSA-N
Compound name
phenyl(2H-tetrazol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

174.05415 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06143 134.5
[M+Na]+ 197.04337 143.2
[M-H]- 173.04687 134.8
[M+NH4]+ 192.08797 149.8
[M+K]+ 213.01731 139.9
[M+H-H2O]+ 157.05141 125.2
[M+HCOO]- 219.05235 154.2
[M+CH3COO]- 233.06800 146.7
[M+Na-2H]- 195.02882 141.4
[M]+ 174.05360 132.5
[M]- 174.05470 132.5
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