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 208.2
[M+Na]+ 479.15304 212.7
[M-H]- 455.15654 212.6
[M+NH4]+ 474.19764 216.9
[M+K]+ 495.12698 209.4
[M+H-H2O]+ 439.16108 198.9
[M+HCOO]- 501.16202 210.7
[M+CH3COO]- 515.17767 214.0
[M+Na-2H]- 477.13849 206.1
[M]+ 456.16327 207.2
[M]- 456.16437 207.2
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.