CID 13158604

91528-33-5

Structural Information

Molecular Formula
C23H29ClN2OS
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=C(C=C3)Cl
InChI
InChI=1S/C23H29ClN2OS/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3
InChIKey
ODTKFNFIMIEJMX-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1689 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17618 197.3
[M+Na]+ 439.15812 202.6
[M-H]- 415.16162 201.2
[M+NH4]+ 434.20272 207.5
[M+K]+ 455.13206 199.5
[M+H-H2O]+ 399.16616 189.0
[M+HCOO]- 461.16710 198.6
[M+CH3COO]- 475.18275 203.9
[M+Na-2H]- 437.14357 195.2
[M]+ 416.16835 194.7
[M]- 416.16945 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.