CID 3740497

618383-12-3

Structural Information

Molecular Formula
C17H12Cl2N2O2
SMILES
CC1=CC(=CC=C1)N2C(=CC(=N2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C17H12Cl2N2O2/c1-10-3-2-4-12(7-10)21-16(17(22)23)9-15(20-21)13-6-5-11(18)8-14(13)19/h2-9H,1H3,(H,22,23)
InChIKey
CRMANJSACRBXOJ-UHFFFAOYSA-N
Compound name
5-(2,4-dichlorophenyl)-2-(3-methylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0276 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.03488 175.8
[M+Na]+ 369.01682 187.2
[M-H]- 345.02032 182.0
[M+NH4]+ 364.06142 189.0
[M+K]+ 384.99076 179.5
[M+H-H2O]+ 329.02486 167.5
[M+HCOO]- 391.02580 186.8
[M+CH3COO]- 405.04145 186.9
[M+Na-2H]- 367.00227 175.4
[M]+ 346.02705 180.1
[M]- 346.02815 180.1
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.