CID 3069634

84964-87-4

Structural Information

Molecular Formula
C22H28N2OS
SMILES
CCC1=CC2=C(C=C1)C(CC3=CC=CC=C3S2)N4CCN(CC4)CCO
InChI
InChI=1S/C22H28N2OS/c1-2-17-7-8-19-20(24-11-9-23(10-12-24)13-14-25)16-18-5-3-4-6-21(18)26-22(19)15-17/h3-8,15,20,25H,2,9-14,16H2,1H3
InChIKey
YJGMFENLTLLHOG-UHFFFAOYSA-N
Compound name
2-[4-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19223 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19951 189.3
[M+Na]+ 391.18145 193.2
[M-H]- 367.18495 193.1
[M+NH4]+ 386.22605 200.0
[M+K]+ 407.15539 190.4
[M+H-H2O]+ 351.18949 180.8
[M+HCOO]- 413.19043 195.9
[M+CH3COO]- 427.20608 196.1
[M+Na-2H]- 389.16690 189.2
[M]+ 368.19168 184.3
[M]- 368.19278 184.3
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.