CID 43150037

1152535-42-6

Structural Information

Molecular Formula
C12H10Cl2N2O3
SMILES
CC1=NN(C(=O)C1CC(=O)O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H10Cl2N2O3/c1-6-8(5-11(17)18)12(19)16(15-6)10-3-2-7(13)4-9(10)14/h2-4,8H,5H2,1H3,(H,17,18)
InChIKey
OUCPZASSXPBHIH-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.00684 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.01412 161.1
[M+Na]+ 322.99606 172.6
[M-H]- 298.99956 164.3
[M+NH4]+ 318.04066 176.6
[M+K]+ 338.97000 166.5
[M+H-H2O]+ 283.00410 154.9
[M+HCOO]- 345.00504 171.5
[M+CH3COO]- 359.02069 198.6
[M+Na-2H]- 320.98151 160.4
[M]+ 300.00629 165.2
[M]- 300.00739 165.2
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.