CID 6450591

Brn 4488744

Structural Information

Molecular Formula
C18H17NOS
SMILES
CC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C\CC(=O)N
InChI
InChI=1S/C18H17NOS/c1-12-6-8-17-16(10-12)15(7-9-18(19)20)14-5-3-2-4-13(14)11-21-17/h2-8,10H,9,11H2,1H3,(H2,19,20)/b15-7+
InChIKey
UAKUOWLWHWAYSL-VIZOYTHASA-N
Compound name
(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1031 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11038 165.8
[M+Na]+ 318.09232 176.9
[M+NH4]+ 313.13692 174.5
[M+K]+ 334.06626 168.5
[M-H]- 294.09582 169.6
[M+Na-2H]- 316.07777 171.1
[M]+ 295.10255 169.0
[M]- 295.10365 169.0
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.