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

literature stripe

Patent stripe

patents stripe