CID 106111

67906-55-2

Structural Information

Molecular Formula
C17H15N3O7S2
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)N
InChI
InChI=1S/C17H15N3O7S2/c1-27-15-8-10(5-6-14(15)18)19-20-11-7-13-12(17(9-11)29(24,25)26)3-2-4-16(13)28(21,22)23/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)
InChIKey
XCQVRFXKEGDNQY-UHFFFAOYSA-N
Compound name
3-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

437.03516 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.04244 194.7
[M+Na]+ 460.02438 202.0
[M-H]- 436.02788 200.9
[M+NH4]+ 455.06898 203.8
[M+K]+ 475.99832 197.1
[M+H-H2O]+ 420.03242 186.4
[M+HCOO]- 482.03336 207.8
[M+CH3COO]- 496.04901 229.7
[M+Na-2H]- 458.00983 202.8
[M]+ 437.03461 200.2
[M]- 437.03571 200.2
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