CID 12967958

2-(5-methyl-1h-1,2,3,4-tetrazol-1-yl)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C11H12N4O2
SMILES
CC1=NN=NN1C(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H12N4O2/c1-8-12-13-14-15(8)10(11(16)17)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)
InChIKey
IKDRNMRRAQQCEX-UHFFFAOYSA-N
Compound name
2-(5-methyltetrazol-1-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.09602 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10330 150.9
[M+Na]+ 255.08524 158.8
[M-H]- 231.08874 151.4
[M+NH4]+ 250.12984 164.0
[M+K]+ 271.05918 155.8
[M+H-H2O]+ 215.09328 141.4
[M+HCOO]- 277.09422 168.8
[M+CH3COO]- 291.10987 187.6
[M+Na-2H]- 253.07069 154.4
[M]+ 232.09547 151.2
[M]- 232.09657 151.2
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

No patent data available for this compound.