CID 12888432

2-(4h-1,2,4-triazol-4-yl)acetic acid

Structural Information

Molecular Formula
C4H5N3O2
SMILES
C1=NN=CN1CC(=O)O
InChI
InChI=1S/C4H5N3O2/c8-4(9)1-7-2-5-6-3-7/h2-3H,1H2,(H,8,9)
InChIKey
NPLHXOPRCBNQFM-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

127.03818 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04546 122.1
[M+Na]+ 150.02740 131.1
[M-H]- 126.03090 120.7
[M+NH4]+ 145.07200 141.1
[M+K]+ 166.00134 130.5
[M+H-H2O]+ 110.03544 114.8
[M+HCOO]- 172.03638 143.2
[M+CH3COO]- 186.05203 166.0
[M+Na-2H]- 148.01285 128.7
[M]+ 127.03763 122.1
[M]- 127.03873 122.1
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