CID 24842116

93665-38-4

Structural Information

Molecular Formula
C25H30N2O2S
SMILES
CC(=O)OCCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3CSC4=CC=CC=C42
InChI
InChI=1S/C25H30N2O2S/c1-20(28)29-18-17-27-15-13-26(14-16-27)12-6-10-23-22-8-3-2-7-21(22)19-30-25-11-5-4-9-24(23)25/h2-5,7-11H,6,12-19H2,1H3/b23-10-
InChIKey
LOOWYDMYFLTIBU-RMORIDSASA-N
Compound name
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2028 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21008 203.2
[M+Na]+ 445.19202 205.5
[M-H]- 421.19552 207.5
[M+NH4]+ 440.23662 211.9
[M+K]+ 461.16596 203.0
[M+H-H2O]+ 405.20006 193.9
[M+HCOO]- 467.20100 209.9
[M+CH3COO]- 481.21665 208.9
[M+Na-2H]- 443.17747 201.9
[M]+ 422.20225 199.7
[M]- 422.20335 199.7
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.