CID 20812034

155049-60-8

Structural Information

Molecular Formula
C4H5N3O2
SMILES
C1=NNC(=N1)CC(=O)O
InChI
InChI=1S/C4H5N3O2/c8-4(9)1-3-5-2-6-7-3/h2H,1H2,(H,8,9)(H,5,6,7)
InChIKey
BUOSAFNJURLEMX-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

308
Patents

127.03818 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04546 123.1
[M+Na]+ 150.02740 131.6
[M-H]- 126.03090 120.3
[M+NH4]+ 145.07200 141.3
[M+K]+ 166.00134 130.0
[M+H-H2O]+ 110.03544 116.0
[M+HCOO]- 172.03638 142.7
[M+CH3COO]- 186.05203 163.4
[M+Na-2H]- 148.01285 129.1
[M]+ 127.03763 121.1
[M]- 127.03873 121.1
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