CID 3087551

115041-65-1

Structural Information

Molecular Formula
C23H29N3OS
SMILES
CC(=O)NC1=CC=C(C=C1)SCCCN2CCN3CC4=CC=CC=C4CC3C2
InChI
InChI=1S/C23H29N3OS/c1-18(27)24-21-7-9-23(10-8-21)28-14-4-11-25-12-13-26-16-20-6-3-2-5-19(20)15-22(26)17-25/h2-3,5-10,22H,4,11-17H2,1H3,(H,24,27)
InChIKey
LOSJSHDZOOHNFJ-UHFFFAOYSA-N
Compound name
N-[4-[3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)propylsulfanyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.20312 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.21040 192.5
[M+Na]+ 418.19234 195.7
[M-H]- 394.19584 195.6
[M+NH4]+ 413.23694 202.6
[M+K]+ 434.16628 188.7
[M+H-H2O]+ 378.20038 182.1
[M+HCOO]- 440.20132 200.3
[M+CH3COO]- 454.21697 199.0
[M+Na-2H]- 416.17779 193.8
[M]+ 395.20257 190.2
[M]- 395.20367 190.2
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.