CID 67034

117-88-4

Structural Information

Molecular Formula
C18H16N4O7S2
SMILES
CC(=O)NC1=C(C=CC(=C1)N)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O
InChI
InChI=1S/C18H16N4O7S2/c1-10(23)20-16-7-11(19)5-6-15(16)22-21-12-8-14-13(18(9-12)31(27,28)29)3-2-4-17(14)30(24,25)26/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29)
InChIKey
KOXYXBGVZGWXED-UHFFFAOYSA-N
Compound name
3-[(2-acetamido-4-aminophenyl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

464.04605 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.05333 199.1
[M+Na]+ 487.03527 206.2
[M+NH4]+ 482.07987 202.0
[M+K]+ 503.00921 200.9
[M-H]- 463.03877 200.7
[M+Na-2H]- 485.02072 204.1
[M]+ 464.04550 200.9
[M]- 464.04660 200.9
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