CID 13295998

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

Structural Information

Molecular Formula
C23H27ClN2OS
SMILES
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3CSC4=C2C=C(C=C4)Cl)CCO
InChI
InChI=1S/C23H27ClN2OS/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6-
InChIKey
JLEXAIZTZXJDTI-MPUCSWFWSA-N
Compound name
2-[4-[(3Z)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15326 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16054 198.0
[M+Na]+ 437.14248 210.3
[M+NH4]+ 432.18708 206.1
[M+K]+ 453.11642 199.5
[M-H]- 413.14598 202.1
[M+Na-2H]- 435.12793 202.7
[M]+ 414.15271 201.8
[M]- 414.15381 201.8
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.