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]+ 456.97710 196.9
[M+Na]+ 478.95904 207.5
[M-H]- 454.96254 204.7
[M+NH4]+ 474.00364 205.4
[M+K]+ 494.93298 201.2
[M+H-H2O]+ 438.96708 190.1
[M+HCOO]- 500.96802 205.4
[M+CH3COO]- 514.98367 225.8
[M+Na-2H]- 476.94449 198.0
[M]+ 455.96927 204.4
[M]- 455.97037 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.