CID 114710

4-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol methanesulfonate h2o

Structural Information

Molecular Formula
C23H30N2OS
SMILES
CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C23H30N2OS/c1-2-18-8-9-23-20(16-18)21(17-19-6-3-4-7-22(19)27-23)25-13-11-24(12-14-25)10-5-15-26/h3-4,6-9,16,21,26H,2,5,10-15,17H2,1H3
InChIKey
RNSLSDBUYROOEZ-UHFFFAOYSA-N
Compound name
3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.2079 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21518 193.3
[M+Na]+ 405.19712 196.8
[M-H]- 381.20062 197.0
[M+NH4]+ 400.24172 203.5
[M+K]+ 421.17106 193.8
[M+H-H2O]+ 365.20516 184.6
[M+HCOO]- 427.20610 199.7
[M+CH3COO]- 441.22175 199.7
[M+Na-2H]- 403.18257 192.7
[M]+ 382.20735 188.6
[M]- 382.20845 188.6
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

patents stripe