CID 166107

70209-97-1

Structural Information

Molecular Formula
C25H22ClN5O7S2
SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C3C(=C2)C=CC(=C3N=NC4=C(C=C(C=C4)NC(=O)CCl)S(=O)(=O)O)N)O
InChI
InChI=1S/C25H22ClN5O7S2/c1-31(17-5-3-2-4-6-17)39(34,35)18-11-15-7-9-19(27)25(24(15)21(32)13-18)30-29-20-10-8-16(28-23(33)14-26)12-22(20)40(36,37)38/h2-13,32H,14,27H2,1H3,(H,28,33)(H,36,37,38)
InChIKey
HEIDDNVTBLHAHO-UHFFFAOYSA-N
Compound name
2-[[2-amino-8-hydroxy-6-[methyl(phenyl)sulfamoyl]naphthalen-1-yl]diazenyl]-5-[(2-chloroacetyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

603.06494 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.07222 229.5
[M+Na]+ 626.05416 238.1
[M+NH4]+ 621.09876 232.4
[M+K]+ 642.02810 231.1
[M-H]- 602.05766 234.3
[M+Na-2H]- 624.03961 237.3
[M]+ 603.06439 232.8
[M]- 603.06549 232.8
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

patents stripe