CID 28948783

3-(3-chloro-4-fluorophenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H6ClFN2O2
SMILES
C1=CC(=C(C=C1C2=C(C=NN2)C(=O)O)Cl)F
InChI
InChI=1S/C10H6ClFN2O2/c11-7-3-5(1-2-8(7)12)9-6(10(15)16)4-13-14-9/h1-4H,(H,13,14)(H,15,16)
InChIKey
LRWMSVCCLRUPDR-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

240.01018 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.01746 145.9
[M+Na]+ 262.99940 156.7
[M-H]- 239.00290 146.9
[M+NH4]+ 258.04400 162.2
[M+K]+ 278.97334 150.6
[M+H-H2O]+ 223.00744 138.4
[M+HCOO]- 285.00838 160.7
[M+CH3COO]- 299.02403 184.2
[M+Na-2H]- 260.98485 148.2
[M]+ 240.00963 145.3
[M]- 240.01073 145.3
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