CID 3050718

Ethanone, 1-(8-chloro-10,11-dihydro-10-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, (z)-2-butenedioate, hydrate (2:4:1)

Structural Information

Molecular Formula
C21H23ClN2OS
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=C(C=C(C=C3)Cl)C(C2)N4CCN(CC4)C
InChI
InChI=1S/C21H23ClN2OS/c1-14(25)15-3-5-20-16(11-15)12-19(24-9-7-23(2)8-10-24)18-13-17(22)4-6-21(18)26-20/h3-6,11,13,19H,7-10,12H2,1-2H3
InChIKey
DAOSGZKOSTYKPD-UHFFFAOYSA-N
Compound name
1-[3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.12195 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12923 189.1
[M+Na]+ 409.11117 196.0
[M-H]- 385.11467 194.6
[M+NH4]+ 404.15577 201.0
[M+K]+ 425.08511 193.3
[M+H-H2O]+ 369.11921 180.9
[M+HCOO]- 431.12015 192.6
[M+CH3COO]- 445.13580 197.1
[M+Na-2H]- 407.09662 188.1
[M]+ 386.12140 186.8
[M]- 386.12250 186.8
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.