CID 6485374

2-(4-chloro-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H7ClN2O2
SMILES
CC(C(=O)O)N1C=C(C=N1)Cl
InChI
InChI=1S/C6H7ClN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)
InChIKey
WTNFOIQEOSAJAG-UHFFFAOYSA-N
Compound name
2-(4-chloropyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

14
Patents

174.0196 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.026876 132.1
[M+Na]+ 197.008818 141.6
[M-H]- 173.012324 132.1
[M+NH4]+ 192.053423 151.6
[M+K]+ 212.982758 139.0
[M+H-H2O]+ 157.016860 126.3
[M+HCOO]- 219.017801 148.3
[M+CH3COO]- 233.033451 175.0
[M+Na-2H]- 194.994266 135.4
[M]+ 174.01905142 133.8
[M]- 174.02014858 133.8
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