CID 5365233

Dothiepin sulfoxide

Structural Information

Molecular Formula
C19H21NOS
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2CS(=O)C3=CC=CC=C31
InChI
InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKey
NBNPVRZHUPMVQS-GZTJUZNOSA-N
Compound name
(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

311.1344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14168 171.5
[M+Na]+ 334.12362 177.3
[M-H]- 310.12712 178.8
[M+NH4]+ 329.16822 188.4
[M+K]+ 350.09756 176.8
[M+H-H2O]+ 294.13166 166.2
[M+HCOO]- 356.13260 187.4
[M+CH3COO]- 370.14825 182.2
[M+Na-2H]- 332.10907 174.4
[M]+ 311.13385 171.7
[M]- 311.13495 171.7
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