CID 5468796

Nsc676490

Structural Information

Molecular Formula
C18H12N2O4S
SMILES
C1=CC=C(C=C1)/C=C(\C#N)/S(=O)(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C18H12N2O4S/c19-11-15(8-13-4-2-1-3-5-13)25(23,24)16(12-20)9-14-6-7-17(21)18(22)10-14/h1-10,21-22H/b15-8+,16-9+
InChIKey
PNXIUNKEBLKSKP-BVXMOGEKSA-N
Compound name
(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05908 206.1
[M+Na]+ 375.04102 215.3
[M-H]- 351.04452 209.5
[M+NH4]+ 370.08562 213.6
[M+K]+ 391.01496 209.2
[M+H-H2O]+ 335.04906 190.3
[M+HCOO]- 397.05000 211.0
[M+CH3COO]- 411.06565 228.3
[M+Na-2H]- 373.02647 202.5
[M]+ 352.05125 197.7
[M]- 352.05235 197.7
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.