CID 62267714

1247194-95-1

Structural Information

Molecular Formula
C11H11N3O2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C=NN=C2
InChI
InChI=1S/C11H11N3O2/c15-11(16)10(14-7-12-13-8-14)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,15,16)
InChIKey
KEOXVICPTZVFDH-UHFFFAOYSA-N
Compound name
3-phenyl-2-(1,2,4-triazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 146.6
[M+Na]+ 240.07435 153.6
[M-H]- 216.07785 148.0
[M+NH4]+ 235.11895 161.4
[M+K]+ 256.04829 150.8
[M+H-H2O]+ 200.08239 137.6
[M+HCOO]- 262.08333 165.9
[M+CH3COO]- 276.09898 183.5
[M+Na-2H]- 238.05980 150.9
[M]+ 217.08458 146.0
[M]- 217.08568 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.