CID 135666443

67338-57-2

Structural Information

Molecular Formula
C23H16ClFN4O9S3
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C3=C2C(=CC=C3)NS(=O)(=O)C4=CC(=CC=C4)S(=O)(=O)F)O)Cl
InChI
InChI=1S/C23H16ClFN4O9S3/c1-39(33,34)21-10-13(29(31)32)8-9-18(21)26-27-20-12-17(24)23(30)16-6-3-7-19(22(16)20)28-41(37,38)15-5-2-4-14(11-15)40(25,35)36/h2-12,28,30H,1H3
InChIKey
OYPVUGZVQQUYLZ-UHFFFAOYSA-N
Compound name
3-[[6-chloro-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

641.9752 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.98248 224.8
[M+Na]+ 664.96442 233.7
[M+NH4]+ 660.00902 226.8
[M+K]+ 680.93836 228.2
[M-H]- 640.96792 227.6
[M+Na-2H]- 662.94987 232.3
[M]+ 641.97465 227.9
[M]- 641.97575 227.9
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

patents stripe