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]+ 140.045456 126.9
[M+Na]+ 162.027398 135.4
[M-H]- 138.030904 124.0
[M+NH4]+ 157.072003 144.6
[M+K]+ 178.001338 133.0
[M+H-H2O]+ 122.035440 119.7
[M+HCOO]- 184.036381 146.4
[M+CH3COO]- 198.052031 164.9
[M+Na-2H]- 160.012846 132.4
[M]+ 139.03763142 124.5
[M]- 139.03872858 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.