CID 6913689

6-bromo-4-(3-dimethylaminopropylidene)-4,9-dihydrothieno(2,3-b)benzo(e)thiepin hydrochloride

Structural Information

Molecular Formula
C17H18BrNS2
SMILES
CN(C)CC/C=C\1/C2=C(SCC3=C1C=C(C=C3)Br)SC=C2
InChI
InChI=1S/C17H18BrNS2/c1-19(2)8-3-4-14-15-7-9-20-17(15)21-11-12-5-6-13(18)10-16(12)14/h4-7,9-10H,3,8,11H2,1-2H3/b14-4-
InChIKey
WTEZBSLWMUGMJN-CPSFFCFKSA-N
Compound name
(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0064 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.01368 171.4
[M+Na]+ 401.99562 181.1
[M-H]- 377.99912 180.7
[M+NH4]+ 397.04022 191.2
[M+K]+ 417.96956 172.1
[M+H-H2O]+ 362.00366 172.9
[M+HCOO]- 424.00460 181.3
[M+CH3COO]- 438.02025 183.7
[M+Na-2H]- 399.98107 173.0
[M]+ 379.00585 189.3
[M]- 379.00695 189.3
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.