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]+ 233.103296 150.9
[M+Na]+ 255.085238 158.8
[M-H]- 231.088744 151.4
[M+NH4]+ 250.129843 164.0
[M+K]+ 271.059178 155.8
[M+H-H2O]+ 215.093280 141.4
[M+HCOO]- 277.094221 168.8
[M+CH3COO]- 291.109871 187.6
[M+Na-2H]- 253.070686 154.4
[M]+ 232.09547142 151.2
[M]- 232.09656858 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.