CID 5094292

618103-02-9

Structural Information

Molecular Formula
C20H19ClN2O2
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=CC=C3Cl
InChI
InChI=1S/C20H19ClN2O2/c1-13(2)11-14-7-9-15(10-8-14)17-12-19(20(24)25)23(22-17)18-6-4-3-5-16(18)21/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKey
MDMTUMZCDMTAPL-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1135 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.120776 183.0
[M+Na]+ 377.102718 191.6
[M-H]- 353.106224 189.3
[M+NH4]+ 372.147323 195.1
[M+K]+ 393.076658 184.7
[M+H-H2O]+ 337.110760 173.9
[M+HCOO]- 399.111701 197.2
[M+CH3COO]- 413.127351 211.7
[M+Na-2H]- 375.088166 181.5
[M]+ 354.11295142 186.3
[M]- 354.11404858 186.3
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

No patent data available for this compound.