CID 658345

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

Structural Information

Molecular Formula
C10H10N4O2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C=NN=N2
InChI
InChI=1S/C10H10N4O2/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)
InChIKey
CJFZFWRBAQCHFO-UHFFFAOYSA-N
Compound name
3-phenyl-2-(tetrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

22
Patents

218.08037 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08765 146.2
[M+Na]+ 241.06959 153.5
[M-H]- 217.07309 146.4
[M+NH4]+ 236.11419 159.5
[M+K]+ 257.04353 150.8
[M+H-H2O]+ 201.07763 136.5
[M+HCOO]- 263.07857 164.4
[M+CH3COO]- 277.09422 183.5
[M+Na-2H]- 239.05504 151.0
[M]+ 218.07982 145.6
[M]- 218.08092 145.6
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