CID 25658293

1-(3-chlorophenyl)-5-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CCC1=C(C=NN1C2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C12H11ClN2O2/c1-2-11-10(12(16)17)7-14-15(11)9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,16,17)
InChIKey
ZQAFUQHICHQVHL-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0509 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 152.7
[M+Na]+ 273.04012 163.1
[M-H]- 249.04362 156.2
[M+NH4]+ 268.08472 169.5
[M+K]+ 289.01406 157.9
[M+H-H2O]+ 233.04816 145.5
[M+HCOO]- 295.04910 169.4
[M+CH3COO]- 309.06475 190.0
[M+Na-2H]- 271.02557 155.0
[M]+ 250.05035 155.7
[M]- 250.05145 155.7
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.