CID 3159646

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

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC=C(C=C1)C(C(=O)O)N2C=NN=N2
InChI
InChI=1S/C9H8N4O2/c14-9(15)8(13-6-10-11-12-13)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)
InChIKey
SMVWFPKUWFVUKN-UHFFFAOYSA-N
Compound name
2-phenyl-2-(tetrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

204.06473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 141.7
[M+Na]+ 227.053948 149.5
[M-H]- 203.057454 142.1
[M+NH4]+ 222.098553 155.6
[M+K]+ 243.027888 147.0
[M+H-H2O]+ 187.061990 132.2
[M+HCOO]- 249.062931 160.3
[M+CH3COO]- 263.078581 180.6
[M+Na-2H]- 225.039396 147.0
[M]+ 204.06418142 140.9
[M]- 204.06527858 140.9
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