CID 54862

6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethanamine

Structural Information

Molecular Formula
C15H15NS
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)CN
InChI
InChI=1S/C15H15NS/c16-9-14-12-6-2-1-5-11(12)10-17-15-8-4-3-7-13(14)15/h1-8,14H,9-10,16H2
InChIKey
GELYKEDAAWAPIC-UHFFFAOYSA-N
Compound name
6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.09251 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09979 151.6
[M+Na]+ 264.08173 157.9
[M-H]- 240.08523 157.5
[M+NH4]+ 259.12633 170.3
[M+K]+ 280.05567 156.9
[M+H-H2O]+ 224.08977 147.3
[M+HCOO]- 286.09071 167.4
[M+CH3COO]- 300.10636 163.1
[M+Na-2H]- 262.06718 156.8
[M]+ 241.09196 148.2
[M]- 241.09306 148.2
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.