CID 6852086

1349719-18-1

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CN=CC=C1C2=NNC(=N2)CC(=O)O
InChI
InChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKey
VUMDGYBTAWXDAB-UHFFFAOYSA-N
Compound name
2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

204.06473 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 142.7
[M+Na]+ 227.05395 151.3
[M-H]- 203.05745 141.9
[M+NH4]+ 222.09855 156.2
[M+K]+ 243.02789 147.3
[M+H-H2O]+ 187.06199 133.6
[M+HCOO]- 249.06293 160.7
[M+CH3COO]- 263.07858 178.4
[M+Na-2H]- 225.03940 147.8
[M]+ 204.06418 140.9
[M]- 204.06528 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe