CID 175048

72379-42-1

Structural Information

Molecular Formula
C18H14Cl3N5O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC(=O)CCl)S(=O)(=O)O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C18H14Cl3N5O8S2/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31/h2-6,17H,7H2,1H3,(H,22,27)(H,29,30,31)(H,32,33,34)
InChIKey
FOQIQLBLNGVOLA-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[(2-chloroacetyl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.93494 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.94222 232.0
[M+Na]+ 619.92416 240.3
[M+NH4]+ 614.96876 233.1
[M+K]+ 635.89810 235.5
[M-H]- 595.92766 231.9
[M+Na-2H]- 617.90961 234.5
[M]+ 596.93439 234.2
[M]- 596.93549 234.2
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.