CID 6857847

Dibenz(b,e)thiepin, 6,11-dihydro-3-bromo-11-(3-(dimethylamino)propylidene)-, succinate

Structural Information

Molecular Formula
C19H20BrNS
SMILES
CN(C)CC/C=C/1\C2=C(C=C(C=C2)Br)SCC3=CC=CC=C31
InChI
InChI=1S/C19H20BrNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-12-15(20)9-10-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3/b17-8-
InChIKey
OMIOOJCWSMOJMM-IUXPMGMMSA-N
Compound name
(3Z)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.05 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05728 173.3
[M+Na]+ 396.03922 182.0
[M-H]- 372.04272 182.6
[M+NH4]+ 391.08382 191.5
[M+K]+ 412.01316 173.5
[M+H-H2O]+ 356.04726 174.0
[M+HCOO]- 418.04820 186.9
[M+CH3COO]- 432.06385 185.4
[M+Na-2H]- 394.02467 177.4
[M]+ 373.04945 190.3
[M]- 373.05055 190.3
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.