CID 80919

6441-96-9

Structural Information

Molecular Formula
C18H14ClN3O6S
SMILES
CC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C18H14ClN3O6S/c1-9(23)20-12-4-2-3-10-5-6-14(24)17(16(10)12)22-21-13-7-11(19)8-15(18(13)25)29(26,27)28/h2-8,24-25H,1H3,(H,20,23)(H,26,27,28)
InChIKey
OLSGVCIHZISXLU-UHFFFAOYSA-N
Compound name
3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

435.02917 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03645 193.4
[M+Na]+ 458.01839 201.9
[M-H]- 434.02189 200.5
[M+NH4]+ 453.06299 203.8
[M+K]+ 473.99233 197.1
[M+H-H2O]+ 418.02643 186.5
[M+HCOO]- 480.02737 207.0
[M+CH3COO]- 494.04302 230.0
[M+Na-2H]- 456.00384 198.4
[M]+ 435.02862 200.2
[M]- 435.02972 200.2
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