CID 77438

3819-12-3

Structural Information

Molecular Formula
C18H12Cl3N3O6S
SMILES
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC(=C2O)N=NC3=C(C(=CC(=C3Cl)Cl)Cl)O
InChI
InChI=1S/C18H12Cl3N3O6S/c1-7(25)22-11-4-5-13(31(28,29)30)8-2-3-12(18(27)14(8)11)23-24-16-15(21)9(19)6-10(20)17(16)26/h2-6,26-27H,1H3,(H,22,25)(H,28,29,30)
InChIKey
FBHWGDHCZJFUGV-UHFFFAOYSA-N
Compound name
4-acetamido-5-hydroxy-6-[(2,3,5-trichloro-6-hydroxyphenyl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.95123 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.95851 202.8
[M+Na]+ 525.94045 212.8
[M-H]- 501.94395 209.2
[M+NH4]+ 520.98505 212.0
[M+K]+ 541.91439 207.7
[M+H-H2O]+ 485.94849 198.9
[M+HCOO]- 547.94943 206.6
[M+CH3COO]- 561.96508 240.1
[M+Na-2H]- 523.92590 205.1
[M]+ 502.95068 212.3
[M]- 502.95178 212.3
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.