CID 81667119

2-[3-(methoxycarbonyl)-1h-1,2,4-triazol-1-yl]-2-phenylacetic acid

Structural Information

Molecular Formula
C12H11N3O4
SMILES
COC(=O)C1=NN(C=N1)C(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H11N3O4/c1-19-12(18)10-13-7-15(14-10)9(11(16)17)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,16,17)
InChIKey
KZAFMZPJWUVCKY-UHFFFAOYSA-N
Compound name
2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.07495 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 156.3
[M+Na]+ 284.06417 166.8
[M+NH4]+ 279.10877 160.8
[M+K]+ 300.03811 165.8
[M-H]- 260.06767 155.4
[M+Na-2H]- 282.04962 161.4
[M]+ 261.07440 157.0
[M]- 261.07550 157.0
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.