CID 3087549

Brn 5141266

Structural Information

Molecular Formula
C21H27N3O2S
SMILES
C1CN2CC3=CC=CC=C3CC2CN1CCCS(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C21H27N3O2S/c22-19-6-8-21(9-7-19)27(25,26)13-3-10-23-11-12-24-15-18-5-2-1-4-17(18)14-20(24)16-23/h1-2,4-9,20H,3,10-16,22H2
InChIKey
HXIQJMMNKDNKST-UHFFFAOYSA-N
Compound name
4-[3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)propylsulfonyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1824 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18968 189.8
[M+Na]+ 408.17162 194.6
[M-H]- 384.17512 193.0
[M+NH4]+ 403.21622 200.1
[M+K]+ 424.14556 187.8
[M+H-H2O]+ 368.17966 180.2
[M+HCOO]- 430.18060 197.5
[M+CH3COO]- 444.19625 196.9
[M+Na-2H]- 406.15707 193.2
[M]+ 385.18185 186.9
[M]- 385.18295 186.9
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.