CID 162786628

114679-30-0

Structural Information

Molecular Formula
C16H10Cl2N4O6S
SMILES
C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(=O)O)N=NC3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C16H10Cl2N4O6S/c17-9-7-12(29(26,27)28)10(18)6-11(9)19-20-13-14(16(24)25)21-22(15(13)23)8-4-2-1-3-5-8/h1-7,21H,(H,24,25)(H,26,27,28)
InChIKey
OLPFDJNIHZYSGV-UHFFFAOYSA-N
Compound name
4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

455.96982 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.977096 196.9
[M+Na]+ 478.959038 207.5
[M-H]- 454.962544 204.7
[M+NH4]+ 474.003643 205.4
[M+K]+ 494.932978 201.2
[M+H-H2O]+ 438.967080 190.1
[M+HCOO]- 500.968021 205.4
[M+CH3COO]- 514.983671 225.8
[M+Na-2H]- 476.944486 198.0
[M]+ 455.96927142 204.4
[M]- 455.97036858 204.4
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.