CID 71644

Damotepine hydrochloride

Structural Information

Molecular Formula
C17H17NS
SMILES
CN(C)CC1=CC2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C17H17NS/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17/h3-11H,12H2,1-2H3
InChIKey
BRCYAOFSVFIBPV-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

267.1082 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11548 159.6
[M+Na]+ 290.09742 166.1
[M-H]- 266.10092 167.3
[M+NH4]+ 285.14202 178.2
[M+K]+ 306.07136 166.1
[M+H-H2O]+ 250.10546 154.6
[M+HCOO]- 312.10640 177.0
[M+CH3COO]- 326.12205 171.4
[M+Na-2H]- 288.08287 164.9
[M]+ 267.10765 160.1
[M]- 267.10875 160.1
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

patents stripe