CID 83817837

5-chloro-1-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9ClN2O2
SMILES
CC(C)N1C(=C(C=N1)C(=O)O)Cl
InChI
InChI=1S/C7H9ClN2O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
YZACMCPCGJMFNC-UHFFFAOYSA-N
Compound name
5-chloro-1-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.03525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.04253 136.8
[M+Na]+ 211.02447 148.0
[M+NH4]+ 206.06907 143.6
[M+K]+ 226.99841 145.7
[M-H]- 187.02797 135.5
[M+Na-2H]- 209.00992 140.6
[M]+ 188.03470 138.0
[M]- 188.03580 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.