CID 135400994

Nsc676491

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
C1=CC=C(C=C1)CNC(=S)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C17H14N2O2S/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
InChIKey
LUTZHABJDHBKMM-RIYZIHGNSA-N
Compound name
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

310.0776 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 183.0
[M+Na]+ 333.06682 191.0
[M-H]- 309.07032 186.2
[M+NH4]+ 328.11142 194.8
[M+K]+ 349.04076 183.8
[M+H-H2O]+ 293.07486 169.4
[M+HCOO]- 355.07580 194.6
[M+CH3COO]- 369.09145 211.3
[M+Na-2H]- 331.05227 181.8
[M]+ 310.07705 176.5
[M]- 310.07815 176.5
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.