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]+ 262.082226 155.5
[M+Na]+ 284.064168 162.6
[M-H]- 260.067674 157.4
[M+NH4]+ 279.108773 168.5
[M+K]+ 300.038108 160.8
[M+H-H2O]+ 244.072210 146.5
[M+HCOO]- 306.073151 174.1
[M+CH3COO]- 320.088801 191.3
[M+Na-2H]- 282.049616 157.6
[M]+ 261.07440142 157.0
[M]- 261.07549858 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.