CID 21912

Ci 384 hydrochloride

Structural Information

Molecular Formula
C21H35N3O2S
SMILES
CCCSC1=CC=CC=C1N2CCN(CC2)CCCCCOC(=O)NCC
InChI
InChI=1S/C21H35N3O2S/c1-3-18-27-20-11-7-6-10-19(20)24-15-13-23(14-16-24)12-8-5-9-17-26-21(25)22-4-2/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3,(H,22,25)
InChIKey
ICVNETPUJHLLLJ-UHFFFAOYSA-N
Compound name
5-[4-(2-propylsulfanylphenyl)piperazin-1-yl]pentyl N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.245 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.25228 197.3
[M+Na]+ 416.23422 198.8
[M-H]- 392.23772 198.9
[M+NH4]+ 411.27882 205.9
[M+K]+ 432.20816 193.5
[M+H-H2O]+ 376.24226 186.9
[M+HCOO]- 438.24320 207.9
[M+CH3COO]- 452.25885 222.7
[M+Na-2H]- 414.21967 194.4
[M]+ 393.24445 199.1
[M]- 393.24555 199.1
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.