CID 60710203

1247628-40-5

Structural Information

Molecular Formula
C5H4N4O2
SMILES
C1=NC(=NN1CC(=O)O)C#N
InChI
InChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11)
InChIKey
FFPPDHULQMPMJG-UHFFFAOYSA-N
Compound name
2-(3-cyano-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

152.03343 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.040706 125.5
[M+Na]+ 175.022648 135.6
[M-H]- 151.026154 123.4
[M+NH4]+ 170.067253 141.2
[M+K]+ 190.996588 134.6
[M+H-H2O]+ 135.030690 110.8
[M+HCOO]- 197.031631 142.4
[M+CH3COO]- 211.047281 184.6
[M+Na-2H]- 173.008096 130.5
[M]+ 152.03288142 120.5
[M]- 152.03397858 120.5
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

patents stripe