CID 135596609

Dtxsid201340435

Structural Information

Molecular Formula
C18H17ClN6O6S
SMILES
CC1=C(C(=C(C=C1)S(=O)(=O)N)C)N2C(=O)C(=C(N2)C)N=NC3=C(C(=CC(=C3)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C18H17ClN6O6S/c1-8-4-5-14(32(20,30)31)9(2)16(8)24-18(27)15(10(3)23-24)22-21-12-6-11(19)7-13(17(12)26)25(28)29/h4-7,23,26H,1-3H3,(H2,20,30,31)
InChIKey
FKGNTTOXSNUDND-UHFFFAOYSA-N
Compound name
3-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-2,4-dimethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.0619 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06918 210.0
[M+Na]+ 503.05112 218.1
[M-H]- 479.05462 218.8
[M+NH4]+ 498.09572 216.2
[M+K]+ 519.02506 207.9
[M+H-H2O]+ 463.05916 205.9
[M+HCOO]- 525.06010 224.9
[M+CH3COO]- 539.07575 234.3
[M+Na-2H]- 501.03657 213.0
[M]+ 480.06135 213.8
[M]- 480.06245 213.8
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.