CID 24842105

1-piperazineethanol, 4-(3-(2-chlorodibenzo(b,e)thiepin-11(6h)-ylidene)propyl)-, acetate (ester), (e)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C25H29ClN2O2S
SMILES
CC(=O)OCCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3CSC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C25H29ClN2O2S/c1-19(29)30-16-15-28-13-11-27(12-14-28)10-4-7-23-22-6-3-2-5-20(22)18-31-25-9-8-21(26)17-24(23)25/h2-3,5-9,17H,4,10-16,18H2,1H3/b23-7-
InChIKey
ASBLOWWUWXKHRW-FINSYCMTSA-N
Compound name
2-[4-[(3Z)-3-(2-chloro-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

456.16382 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17110 207.7
[M+Na]+ 479.15304 219.3
[M+NH4]+ 474.19764 214.9
[M+K]+ 495.12698 209.0
[M-H]- 455.15654 211.3
[M+Na-2H]- 477.13849 211.7
[M]+ 456.16327 211.2
[M]- 456.16437 211.2
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.