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 203.6
[M+Na]+ 453.17379 209.1
[M-H]- 429.17729 211.5
[M+NH4]+ 448.21839 217.5
[M+K]+ 469.14773 209.0
[M+H-H2O]+ 413.18183 196.8
[M+HCOO]- 475.18277 216.0
[M+CH3COO]- 489.19842 239.3
[M+Na-2H]- 451.15924 204.0
[M]+ 430.18402 211.0
[M]- 430.18512 211.0
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.