CID 565945

3-(1h-1,2,4-triazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C5H7N3O2
SMILES
C1=NN(C=N1)CCC(=O)O
InChI
InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)
InChIKey
KIJGYTNIFKJHJQ-UHFFFAOYSA-N
Compound name
3-(1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

105
Patents

141.05383 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 126.7
[M+Na]+ 164.04305 135.2
[M-H]- 140.04655 125.1
[M+NH4]+ 159.08765 145.0
[M+K]+ 180.01699 134.3
[M+H-H2O]+ 124.05109 119.2
[M+HCOO]- 186.05203 147.5
[M+CH3COO]- 200.06768 169.0
[M+Na-2H]- 162.02850 132.7
[M]+ 141.05328 127.0
[M]- 141.05438 127.0
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