CID 5282426

Dothiepin

Structural Information

Molecular Formula
C19H21NS
SMILES
CN(C)CC/C=C\1/C2=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/b17-11-
InChIKey
PHTUQLWOUWZIMZ-BOPFTXTBSA-N
Compound name
(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

390
References

8487
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 167.4
[M+Na]+ 318.12869 179.1
[M+NH4]+ 313.17329 177.1
[M+K]+ 334.10263 169.4
[M-H]- 294.13219 172.4
[M+Na-2H]- 316.11414 174.1
[M]+ 295.13892 171.2
[M]- 295.14002 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe