CID 83764773

(2e)-3-(4h-1,2,4-triazol-3-yl)prop-2-enoic acid hydrochloride

Structural Information

Molecular Formula
C5H5N3O2
SMILES
C1=NNC(=N1)/C=C/C(=O)O
InChI
InChI=1S/C5H5N3O2/c9-5(10)2-1-4-6-3-7-8-4/h1-3H,(H,9,10)(H,6,7,8)/b2-1+
InChIKey
RTHKKPZTBOIQJE-OWOJBTEDSA-N
Compound name
(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.03818 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.04546 126.9
[M+Na]+ 162.02740 135.4
[M-H]- 138.03090 124.0
[M+NH4]+ 157.07200 144.6
[M+K]+ 178.00134 133.0
[M+H-H2O]+ 122.03544 119.7
[M+HCOO]- 184.03638 146.4
[M+CH3COO]- 198.05203 164.9
[M+Na-2H]- 160.01285 132.4
[M]+ 139.03763 124.5
[M]- 139.03873 124.5
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

No patent data available for this compound.