CID 136048269

219539-04-5

Structural Information

Molecular Formula
C16H15N3O9S2
SMILES
CC(=C(C(=O)NC1=CC=CC=C1)N=NC2=C(C(=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C16H15N3O9S2/c1-9(20)14(16(22)17-10-5-3-2-4-6-10)19-18-12-7-11(29(23,24)25)8-13(15(12)21)30(26,27)28/h2-8,20-21H,1H3,(H,17,22)(H,23,24,25)(H,26,27,28)
InChIKey
UABWNPWLMGRDCW-UHFFFAOYSA-N
Compound name
5-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-hydroxybenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

457.02496 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.03224 194.1
[M+Na]+ 480.01418 197.8
[M+NH4]+ 475.05878 194.4
[M+K]+ 495.98812 196.0
[M-H]- 456.01768 191.8
[M+Na-2H]- 477.99963 196.6
[M]+ 457.02441 194.0
[M]- 457.02551 194.0
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.