CID 6450590

Brn 4461572

Structural Information

Molecular Formula
C17H15NOS
SMILES
C1C2=CC=CC=C2/C(=C\CC(=O)N)/C3=CC=CC=C3S1
InChI
InChI=1S/C17H15NOS/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-20-16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H2,18,19)/b14-9+
InChIKey
ZJOVHZZXINTRHL-NTEUORMPSA-N
Compound name
(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.08743 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09471 161.3
[M+Na]+ 304.07665 172.2
[M+NH4]+ 299.12125 170.1
[M+K]+ 320.05059 163.9
[M-H]- 280.08015 165.1
[M+Na-2H]- 302.06210 167.1
[M]+ 281.08688 164.4
[M]- 281.08798 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.