CID 2106889

926205-09-6

Structural Information

Molecular Formula
C13H12Cl2N2O2
SMILES
CC1=C(C(=NN1CC2=C(C=CC=C2Cl)Cl)C)C(=O)O
InChI
InChI=1S/C13H12Cl2N2O2/c1-7-12(13(18)19)8(2)17(16-7)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKey
BXIGVEDBIXQJOK-UHFFFAOYSA-N
Compound name
1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0276 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03488 162.6
[M+Na]+ 321.01682 174.4
[M-H]- 297.02032 165.8
[M+NH4]+ 316.06142 178.3
[M+K]+ 336.99076 167.9
[M+H-H2O]+ 281.02486 156.1
[M+HCOO]- 343.02580 173.6
[M+CH3COO]- 357.04145 199.8
[M+Na-2H]- 319.00227 162.1
[M]+ 298.02705 167.6
[M]- 298.02815 167.6
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.