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 167.1
[M+Na]+ 318.09232 172.9
[M-H]- 294.09582 172.8
[M+NH4]+ 313.13692 183.7
[M+K]+ 334.06626 171.7
[M+H-H2O]+ 278.10036 162.3
[M+HCOO]- 340.10130 181.3
[M+CH3COO]- 354.11695 177.3
[M+Na-2H]- 316.07777 169.2
[M]+ 295.10255 164.4
[M]- 295.10365 164.4
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.