CID 61393

Sodium 2,5-dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1h-pyrazol-1-yl]benzenesulphonate

Structural Information

Molecular Formula
C16H12Cl2N4O4S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C16H12Cl2N4O4S/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8,15H,1H3,(H,24,25,26)
InChIKey
CTUGJQNYMKNXCM-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

425.99564 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.00292 196.4
[M+Na]+ 448.98486 207.9
[M-H]- 424.98836 206.1
[M+NH4]+ 444.02946 207.8
[M+K]+ 464.95880 201.5
[M+H-H2O]+ 408.99290 188.6
[M+HCOO]- 470.99384 206.6
[M+CH3COO]- 485.00949 225.4
[M+Na-2H]- 446.97031 197.0
[M]+ 425.99509 204.4
[M]- 425.99619 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.