CID 2757509

5-chloro-3-ethyl-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9ClN2O2
SMILES
CCC1=NN(C(=C1C(=O)O)Cl)C
InChI
InChI=1S/C7H9ClN2O2/c1-3-4-5(7(11)12)6(8)10(2)9-4/h3H2,1-2H3,(H,11,12)
InChIKey
WAJBFTAZDQDTDB-UHFFFAOYSA-N
Compound name
5-chloro-3-ethyl-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

188.03525 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.04253 136.0
[M+Na]+ 211.02447 147.1
[M-H]- 187.02797 136.4
[M+NH4]+ 206.06907 155.6
[M+K]+ 226.99841 143.8
[M+H-H2O]+ 171.03251 130.6
[M+HCOO]- 233.03345 152.7
[M+CH3COO]- 247.04910 179.5
[M+Na-2H]- 209.00992 138.6
[M]+ 188.03470 139.3
[M]- 188.03580 139.3
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