CID 54864

82394-04-5

Structural Information

Molecular Formula
C16H17NOS
SMILES
COC1=CC=CC2=C1SCC3=CC=CC=C3C2CN
InChI
InChI=1S/C16H17NOS/c1-18-15-8-4-7-13-14(9-17)12-6-3-2-5-11(12)10-19-16(13)15/h2-8,14H,9-10,17H2,1H3
InChIKey
KSHIPKURKFRBJA-UHFFFAOYSA-N
Compound name
(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.1031 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11038 159.6
[M+Na]+ 294.09232 166.0
[M-H]- 270.09582 165.5
[M+NH4]+ 289.13692 177.3
[M+K]+ 310.06626 165.7
[M+H-H2O]+ 254.10036 154.9
[M+HCOO]- 316.10130 175.1
[M+CH3COO]- 330.11695 170.7
[M+Na-2H]- 292.07777 163.7
[M]+ 271.10255 158.2
[M]- 271.10365 158.2
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.