CID 70859

(dimethyl)[3-thieno[2,3-c][2]benzothiepin-4(9h)-ylidenepropyl]ammonium chloride

Structural Information

Molecular Formula
C17H19NS2
SMILES
CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2
InChI
InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3
InChIKey
ZLJLUTCIUOCIQM-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

84
Patents

301.0959 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10318 171.9
[M+Na]+ 324.08512 177.5
[M-H]- 300.08862 178.7
[M+NH4]+ 319.12972 190.9
[M+K]+ 340.05906 176.0
[M+H-H2O]+ 284.09316 167.4
[M+HCOO]- 346.09410 183.2
[M+CH3COO]- 360.10975 182.2
[M+Na-2H]- 322.07057 171.7
[M]+ 301.09535 172.2
[M]- 301.09645 172.2
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