CID 16227413

5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H10ClFN2O2
SMILES
CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=C(C=C2)F
InChI
InChI=1S/C12H10ClFN2O2/c1-7-10(12(17)18)11(13)16(15-7)6-8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,17,18)
InChIKey
KSUHOEVAAJQNPB-UHFFFAOYSA-N
Compound name
5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.04147 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.04875 154.5
[M+Na]+ 291.03069 165.8
[M-H]- 267.03419 157.0
[M+NH4]+ 286.07529 170.8
[M+K]+ 307.00463 160.2
[M+H-H2O]+ 251.03873 146.7
[M+HCOO]- 313.03967 170.1
[M+CH3COO]- 327.05532 193.9
[M+Na-2H]- 289.01614 155.6
[M]+ 268.04092 156.9
[M]- 268.04202 156.9
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