CID 54866

82394-08-9

Structural Information

Molecular Formula
C16H17NS
SMILES
CNCC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C16H17NS/c1-17-10-15-13-7-3-2-6-12(13)11-18-16-9-5-4-8-14(15)16/h2-9,15,17H,10-11H2,1H3
InChIKey
PWVVWWGUYVRUCH-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.10817 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11545 155.8
[M+Na]+ 278.09739 161.6
[M-H]- 254.10089 161.9
[M+NH4]+ 273.14199 174.2
[M+K]+ 294.07133 160.7
[M+H-H2O]+ 238.10543 151.1
[M+HCOO]- 300.10637 171.7
[M+CH3COO]- 314.12202 167.0
[M+Na-2H]- 276.08284 161.4
[M]+ 255.10762 153.6
[M]- 255.10872 153.6
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.