CID 6913688

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

Structural Information

Molecular Formula
C17H18ClNS2
SMILES
CN(C)CC/C=C\1/C2=C(SCC3=C1C=C(C=C3)Cl)SC=C2
InChI
InChI=1S/C17H18ClNS2/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
VMRFADLSMBMWCI-CPSFFCFKSA-N
Compound name
(3E)-3-(8-chloro-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

335.05692 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06420 178.2
[M+Na]+ 358.04614 185.7
[M-H]- 334.04964 185.2
[M+NH4]+ 353.09074 197.1
[M+K]+ 374.02008 183.2
[M+H-H2O]+ 318.05418 174.1
[M+HCOO]- 380.05512 185.4
[M+CH3COO]- 394.07077 188.5
[M+Na-2H]- 356.03159 177.2
[M]+ 335.05637 180.6
[M]- 335.05747 180.6
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.