CID 35928

31772-65-3

Structural Information

Molecular Formula
C24H31ClN2OS
SMILES
CN(C)CCCC1=C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)OCCCN(C)C
InChI
InChI=1S/C24H31ClN2OS/c1-26(2)14-7-10-20-19-9-5-6-11-22(19)29-23-13-12-18(25)17-21(23)24(20)28-16-8-15-27(3)4/h5-6,9,11-13,17H,7-8,10,14-16H2,1-4H3
InChIKey
QFWCLFOFPDAOAL-UHFFFAOYSA-N
Compound name
3-[3-chloro-5-[3-(dimethylamino)propoxy]benzo[b][1]benzothiepin-6-yl]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.18457 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19185 201.7
[M+Na]+ 453.17379 213.1
[M+NH4]+ 448.21839 210.2
[M+K]+ 469.14773 202.9
[M-H]- 429.17729 207.0
[M+Na-2H]- 451.15924 207.1
[M]+ 430.18402 205.8
[M]- 430.18512 205.8
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.