CID 6485375

957301-84-7

Structural Information

Molecular Formula
C7H9ClN2O2
SMILES
CC(CN1C=C(C=N1)Cl)C(=O)O
InChI
InChI=1S/C7H9ClN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)
InChIKey
KQFNSKFMSFIBEY-UHFFFAOYSA-N
Compound name
3-(4-chloropyrazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.03525 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.04253 136.8
[M+Na]+ 211.02447 145.8
[M-H]- 187.02797 136.6
[M+NH4]+ 206.06907 155.7
[M+K]+ 226.99841 143.0
[M+H-H2O]+ 171.03251 130.8
[M+HCOO]- 233.03345 152.6
[M+CH3COO]- 247.04910 178.0
[M+Na-2H]- 209.00992 139.6
[M]+ 188.03470 138.8
[M]- 188.03580 138.8
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.