CID 4131668

(rs)-1-(2,4-dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxylic acid

Structural Information

Molecular Formula
C12H10Cl2N2O4
SMILES
CC1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKey
XEJNEDVTJPXRSM-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9830
Patents

316.00177 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.00905 159.9
[M+Na]+ 338.99099 170.6
[M-H]- 314.99449 162.1
[M+NH4]+ 334.03559 175.7
[M+K]+ 354.96493 165.2
[M+H-H2O]+ 298.99903 155.0
[M+HCOO]- 360.99997 168.4
[M+CH3COO]- 375.01562 197.6
[M+Na-2H]- 336.97644 160.3
[M]+ 316.00122 163.1
[M]- 316.00232 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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