CID 11834810

96122-43-9

Structural Information

Molecular Formula
C24H25NS2
SMILES
CN(C)CCSC1(C2=CC=CC=C2CSC3=CC=CC=C31)C4=CC=CC=C4
InChI
InChI=1S/C24H25NS2/c1-25(2)16-17-27-24(20-11-4-3-5-12-20)21-13-7-6-10-19(21)18-26-23-15-9-8-14-22(23)24/h3-15H,16-18H2,1-2H3
InChIKey
CGFSWQMESVHTJX-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.14285 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15013 195.8
[M+Na]+ 414.13207 200.3
[M-H]- 390.13557 204.1
[M+NH4]+ 409.17667 210.6
[M+K]+ 430.10601 197.7
[M+H-H2O]+ 374.14011 189.1
[M+HCOO]- 436.14105 205.4
[M+CH3COO]- 450.15670 203.9
[M+Na-2H]- 412.11752 198.6
[M]+ 391.14230 195.6
[M]- 391.14340 195.6
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.