CID 1086563

2-(5-phenyl-2h-1,2,3,4-tetrazol-2-yl)acetic acid

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)O
InChI
InChI=1S/C9H8N4O2/c14-8(15)6-13-11-9(10-12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKey
HXVZLHXCUVJOAQ-UHFFFAOYSA-N
Compound name
2-(5-phenyltetrazol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
Patents

204.06473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 142.0
[M+Na]+ 227.053948 151.1
[M-H]- 203.057454 142.6
[M+NH4]+ 222.098553 156.3
[M+K]+ 243.027888 148.0
[M+H-H2O]+ 187.061990 132.7
[M+HCOO]- 249.062931 161.6
[M+CH3COO]- 263.078581 180.8
[M+Na-2H]- 225.039396 147.7
[M]+ 204.06418142 142.1
[M]- 204.06527858 142.1
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