CID 106545

Einecs 268-428-2

Structural Information

Molecular Formula
C18H17N3O8S2
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)N
InChI
InChI=1S/C18H17N3O8S2/c1-9-3-13(19)17(29-2)8-14(9)20-21-15-6-11(30(23,24)25)4-10-5-12(31(26,27)28)7-16(22)18(10)15/h3-8,22H,19H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKey
RRMNLFKNUMFJTH-UHFFFAOYSA-N
Compound name
4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

467.04572 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.05300 201.1
[M+Na]+ 490.03494 208.0
[M-H]- 466.03844 206.1
[M+NH4]+ 485.07954 208.4
[M+K]+ 506.00888 203.5
[M+H-H2O]+ 450.04298 192.9
[M+HCOO]- 512.04392 212.2
[M+CH3COO]- 526.05957 235.9
[M+Na-2H]- 488.02039 207.9
[M]+ 467.04517 207.2
[M]- 467.04627 207.2
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