CID 1092972

3-(1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H8N2O2
SMILES
C1=CN(N=C1)CCC(=O)O
InChI
InChI=1S/C6H8N2O2/c9-6(10)2-5-8-4-1-3-7-8/h1,3-4H,2,5H2,(H,9,10)
InChIKey
QSTMEFBMAAWLLV-UHFFFAOYSA-N
Compound name
3-pyrazol-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

214
Patents

140.05858 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 127.0
[M+Na]+ 163.04780 135.1
[M-H]- 139.05130 126.7
[M+NH4]+ 158.09240 146.8
[M+K]+ 179.02174 134.1
[M+H-H2O]+ 123.05584 120.3
[M+HCOO]- 185.05678 148.8
[M+CH3COO]- 199.07243 169.1
[M+Na-2H]- 161.03325 132.7
[M]+ 140.05803 127.2
[M]- 140.05913 127.2
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