CID 81668029

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

Structural Information

Molecular Formula
C6H7N3O4
SMILES
COC(=O)C1=NN(C=N1)CC(=O)O
InChI
InChI=1S/C6H7N3O4/c1-13-6(12)5-7-3-9(8-5)2-4(10)11/h3H,2H2,1H3,(H,10,11)
InChIKey
TVPRPXLZAZXAQJ-UHFFFAOYSA-N
Compound name
2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.04366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 135.2
[M+Na]+ 208.032878 144.1
[M-H]- 184.036384 134.1
[M+NH4]+ 203.077483 151.9
[M+K]+ 224.006818 143.8
[M+H-H2O]+ 168.040920 127.8
[M+HCOO]- 230.041861 155.3
[M+CH3COO]- 244.057511 176.7
[M+Na-2H]- 206.018326 139.0
[M]+ 185.04311142 137.7
[M]- 185.04420858 137.7
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.