CID 66584

Einecs 201-687-1

Structural Information

Molecular Formula
C18H17N3O7S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)OC)N
InChI
InChI=1S/C18H17N3O7S2/c1-10-5-15(19)17(28-2)9-16(10)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKey
JLVALQOIIVGPBD-UHFFFAOYSA-N
Compound name
7-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

451.05078 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.05806 199.2
[M+Na]+ 474.04000 206.6
[M-H]- 450.04350 205.5
[M+NH4]+ 469.08460 207.9
[M+K]+ 490.01394 201.8
[M+H-H2O]+ 434.04804 190.8
[M+HCOO]- 496.04898 211.8
[M+CH3COO]- 510.06463 233.9
[M+Na-2H]- 472.02545 206.2
[M]+ 451.05023 205.4
[M]- 451.05133 205.4
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.