CID 1716288

Vufb-13.770

Structural Information

Molecular Formula
C17H17NS
SMILES
C1C2=CC=CC=C2/C(=C\CCN)/C3=CC=CC=C3S1
InChI
InChI=1S/C17H17NS/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+
InChIKey
ODRWNMOVHUSDRV-OQLLNIDSSA-N
Compound name
(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1082 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11548 160.0
[M+Na]+ 290.09742 165.8
[M-H]- 266.10092 165.5
[M+NH4]+ 285.14202 177.7
[M+K]+ 306.07136 163.8
[M+H-H2O]+ 250.10546 155.3
[M+HCOO]- 312.10640 175.2
[M+CH3COO]- 326.12205 170.7
[M+Na-2H]- 288.08287 164.1
[M]+ 267.10765 156.5
[M]- 267.10875 156.5
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.