CID 3055927

Vufb13.753

Structural Information

Molecular Formula
C21H26N2OS
SMILES
CC1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)CCO
InChI
InChI=1S/C21H26N2OS/c1-16-6-7-20-17(14-16)15-19(18-4-2-3-5-21(18)25-20)23-10-8-22(9-11-23)12-13-24/h2-7,14,19,24H,8-13,15H2,1H3
InChIKey
HOEZLOUOKXIJDC-UHFFFAOYSA-N
Compound name
2-[4-(3-methyl-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

354.17657 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 185.2
[M+Na]+ 377.16579 189.6
[M-H]- 353.16929 189.3
[M+NH4]+ 372.21039 196.5
[M+K]+ 393.13973 187.0
[M+H-H2O]+ 337.17383 176.9
[M+HCOO]- 399.17477 192.2
[M+CH3COO]- 413.19042 192.5
[M+Na-2H]- 375.15124 185.6
[M]+ 354.17602 180.0
[M]- 354.17712 180.0
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.