CID 247668

1-(2,5-dichloro-4-sulfophenyl)-5-pyrazolone-3-carboxylic acid

Structural Information

Molecular Formula
C10H6Cl2N2O6S
SMILES
C1C(=NN(C1=O)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)C(=O)O
InChI
InChI=1S/C10H6Cl2N2O6S/c11-4-2-8(21(18,19)20)5(12)1-7(4)14-9(15)3-6(13-14)10(16)17/h1-2H,3H2,(H,16,17)(H,18,19,20)
InChIKey
YVFMPXVMGPZCRS-UHFFFAOYSA-N
Compound name
1-(2,5-dichloro-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

15
Patents

351.93237 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.93965 166.7
[M+Na]+ 374.92159 178.1
[M-H]- 350.92509 169.9
[M+NH4]+ 369.96619 179.7
[M+K]+ 390.89553 172.8
[M+H-H2O]+ 334.92963 162.6
[M+HCOO]- 396.93057 170.9
[M+CH3COO]- 410.94622 199.8
[M+Na-2H]- 372.90704 166.0
[M]+ 351.93182 172.8
[M]- 351.93292 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe