CID 135442946

Acid yellow 99

Structural Information

Molecular Formula
C16H14N4O8S
SMILES
C/C(=C(\C(=O)NC1=CC=CC=C1)/N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)/O
InChI
InChI=1S/C16H14N4O8S/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28/h2-8,21-22H,1H3,(H,17,23)(H,26,27,28)/b14-9-,19-18?
InChIKey
HKQZMDSBRPNNKY-IXFCOJHASA-N
Compound name
3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.05322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06050 184.2
[M+Na]+ 445.04244 190.6
[M+NH4]+ 440.08704 185.9
[M+K]+ 461.01638 191.2
[M-H]- 421.04594 185.3
[M+Na-2H]- 443.02789 188.0
[M]+ 422.05267 184.9
[M]- 422.05377 184.9
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

No patent data available for this compound.