CID 3155

Dothiepin

Structural Information

Molecular Formula
C19H21NS
SMILES
CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
InChI
InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
InChIKey
PHTUQLWOUWZIMZ-UHFFFAOYSA-N
Compound name
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

386
References

8603
Patents

295.13947 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14675 168.4
[M+Na]+ 318.12869 173.4
[M-H]- 294.13219 175.3
[M+NH4]+ 313.17329 185.8
[M+K]+ 334.10263 172.5
[M+H-H2O]+ 278.13673 163.1
[M+HCOO]- 340.13767 183.9
[M+CH3COO]- 354.15332 178.9
[M+Na-2H]- 316.11414 171.8
[M]+ 295.13892 167.5
[M]- 295.14002 167.5
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.