CID 6485340

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

Structural Information

Molecular Formula
C5H5ClN2O2
SMILES
C1=C(C=NN1CC(=O)O)Cl
InChI
InChI=1S/C5H5ClN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey
KPXIVTIAZUNIOR-UHFFFAOYSA-N
Compound name
2-(4-chloropyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

160.00395 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01123 127.6
[M+Na]+ 182.99317 137.7
[M-H]- 158.99667 127.6
[M+NH4]+ 178.03777 147.7
[M+K]+ 198.96711 135.0
[M+H-H2O]+ 143.00121 121.8
[M+HCOO]- 205.00215 145.0
[M+CH3COO]- 219.01780 171.1
[M+Na-2H]- 180.97862 132.6
[M]+ 160.00340 129.4
[M]- 160.00450 129.4
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

patents stripe