CID 11834946

91528-34-6

Structural Information

Molecular Formula
C23H29BrN2OS
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=C(C=C3)Br
InChI
InChI=1S/C23H29BrN2OS/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
ZIBXTIJZKUKSKO-UHFFFAOYSA-N
Compound name
2-[4-(3-bromo-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

460.1184 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.12568 195.5
[M+Na]+ 483.10762 202.1
[M-H]- 459.11112 201.9
[M+NH4]+ 478.15222 206.9
[M+K]+ 499.08156 193.2
[M+H-H2O]+ 443.11566 194.3
[M+HCOO]- 505.11660 199.7
[M+CH3COO]- 519.13225 203.8
[M+Na-2H]- 481.09307 195.3
[M]+ 460.11785 208.7
[M]- 460.11895 208.7
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.