CID 172450

Einecs 274-229-1

Structural Information

Molecular Formula
C18H16N4O6S
SMILES
COC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C=CC(=C3)S(=O)(=O)N)O
InChI
InChI=1S/C18H16N4O6S/c1-28-18(25)20-12-4-2-3-10-5-7-15(24)17(16(10)12)22-21-13-9-11(29(19,26)27)6-8-14(13)23/h2-9,23-24H,1H3,(H,20,25)(H2,19,26,27)
InChIKey
VFJKUZXELLAKNP-UHFFFAOYSA-N
Compound name
methyl N-[7-hydroxy-8-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]naphthalen-1-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.07904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.086316 190.3
[M+Na]+ 439.068258 196.9
[M-H]- 415.071764 197.6
[M+NH4]+ 434.112863 200.2
[M+K]+ 455.042198 193.7
[M+H-H2O]+ 399.076300 181.3
[M+HCOO]- 461.077241 210.0
[M+CH3COO]- 475.092891 231.8
[M+Na-2H]- 437.053706 196.4
[M]+ 416.07849142 194.1
[M]- 416.07958858 194.1
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.