CID 87292

Reactive red 1

Structural Information

Molecular Formula
C19H12Cl2N6O10S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C19H12Cl2N6O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)
InChIKey
KNJPCISTPVNOQS-UHFFFAOYSA-N
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

1039
Patents

649.9154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.92268 235.4
[M+Na]+ 672.90462 244.6
[M+NH4]+ 667.94922 235.6
[M+K]+ 688.87856 238.3
[M-H]- 648.90812 235.4
[M+Na-2H]- 670.89007 240.3
[M]+ 649.91485 238.0
[M]- 649.91595 238.0
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