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]+ 417.08632 190.3
[M+Na]+ 439.06826 196.9
[M-H]- 415.07176 197.6
[M+NH4]+ 434.11286 200.2
[M+K]+ 455.04220 193.7
[M+H-H2O]+ 399.07630 181.3
[M+HCOO]- 461.07724 210.0
[M+CH3COO]- 475.09289 231.8
[M+Na-2H]- 437.05371 196.4
[M]+ 416.07849 194.1
[M]- 416.07959 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.