CID 78686

Reactive yellow 3

Structural Information

Molecular Formula
C21H17ClN8O7S2
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)N)Cl)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)
InChIKey
ASDREVVGQFYRTH-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

301
Patents

592.03503 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.04231 223.1
[M+Na]+ 615.02425 232.2
[M+NH4]+ 610.06885 224.2
[M+K]+ 630.99819 226.8
[M-H]- 591.02775 226.2
[M+Na-2H]- 613.00970 230.0
[M]+ 592.03448 225.8
[M]- 592.03558 225.8
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