CID 756098

298193-31-4

Structural Information

Molecular Formula
C18H16N2OS
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)/C=C/C3=CC=CC=C3)C#N
InChI
InChI=1S/C18H16N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)/b11-10+
InChIKey
QOPVYSMMZFNIDS-ZHACJKMWSA-N
Compound name
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.09833 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10561 182.2
[M+Na]+ 331.08755 191.6
[M-H]- 307.09105 188.3
[M+NH4]+ 326.13215 198.3
[M+K]+ 347.06149 183.0
[M+H-H2O]+ 291.09559 169.0
[M+HCOO]- 353.09653 195.3
[M+CH3COO]- 367.11218 191.2
[M+Na-2H]- 329.07300 181.5
[M]+ 308.09778 176.3
[M]- 308.09888 176.3
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.