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 196.0
[M+Na]+ 480.01418 198.3
[M-H]- 456.01768 198.3
[M+NH4]+ 475.05878 200.9
[M+K]+ 495.98812 194.6
[M+H-H2O]+ 440.02222 187.6
[M+HCOO]- 502.02316 204.9
[M+CH3COO]- 516.03881 227.3
[M+Na-2H]- 477.99963 200.5
[M]+ 457.02441 197.9
[M]- 457.02551 197.9
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.