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 198.1
[M+Na]+ 437.14248 203.3
[M-H]- 413.14598 201.5
[M+NH4]+ 432.18708 208.0
[M+K]+ 453.11642 198.8
[M+H-H2O]+ 397.15052 189.3
[M+HCOO]- 459.15146 200.5
[M+CH3COO]- 473.16711 204.3
[M+Na-2H]- 435.12793 197.3
[M]+ 414.15271 194.7
[M]- 414.15381 194.7
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.