CID 155886752

Dtxsid001340439

Structural Information

Molecular Formula
C18H17ClN6O7S
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)NCCO)N=NC3=C(C(=CC(=C3)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C18H17ClN6O7S/c1-10-16(22-21-14-7-11(19)8-15(17(14)27)25(29)30)18(28)24(23-10)12-3-2-4-13(9-12)33(31,32)20-5-6-26/h2-4,7-9,20,23,26-27H,5-6H2,1H3
InChIKey
QYDDYNLRPJFEKR-UHFFFAOYSA-N
Compound name
3-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.0568 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.06408 208.3
[M+Na]+ 519.04602 213.9
[M-H]- 495.04952 215.6
[M+NH4]+ 514.09062 212.7
[M+K]+ 535.01996 204.0
[M+H-H2O]+ 479.05406 203.8
[M+HCOO]- 541.05500 222.8
[M+CH3COO]- 555.07065 232.3
[M+Na-2H]- 517.03147 214.1
[M]+ 496.05625 211.8
[M]- 496.05735 211.8
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.