CID 3748946

618102-21-9

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2O2/c1-11-5-7-12(8-6-11)15-10-16(17(21)22)20(19-15)14-4-2-3-13(18)9-14/h2-10H,1H3,(H,21,22)
InChIKey
WYZDTQQDCZODCW-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.073836 170.1
[M+Na]+ 335.055778 180.4
[M-H]- 311.059284 176.8
[M+NH4]+ 330.100383 183.9
[M+K]+ 351.029718 173.5
[M+H-H2O]+ 295.063820 161.3
[M+HCOO]- 357.064761 186.3
[M+CH3COO]- 371.080411 181.7
[M+Na-2H]- 333.041226 171.2
[M]+ 312.06601142 172.8
[M]- 312.06710858 172.8
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.