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 162.8
[M+Na]+ 304.07665 168.4
[M-H]- 280.08015 168.4
[M+NH4]+ 299.12125 179.7
[M+K]+ 320.05059 167.1
[M+H-H2O]+ 264.08469 158.1
[M+HCOO]- 326.08563 177.4
[M+CH3COO]- 340.10128 173.2
[M+Na-2H]- 302.06210 166.1
[M]+ 281.08688 159.4
[M]- 281.08798 159.4
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.