CID 3069015

84245-07-8

Structural Information

Molecular Formula
C19H29NO2S
SMILES
CCN(CC)CCCOC(=O)C1(CCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C19H29NO2S/c1-3-20(4-2)15-10-16-22-18(21)19(13-8-9-14-19)23-17-11-6-5-7-12-17/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3
InChIKey
SSONQGXKLADPRC-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 1-phenylsulfanylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1919 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19918 184.2
[M+Na]+ 358.18112 187.0
[M-H]- 334.18462 190.7
[M+NH4]+ 353.22572 202.0
[M+K]+ 374.15506 184.3
[M+H-H2O]+ 318.18916 176.7
[M+HCOO]- 380.19010 200.8
[M+CH3COO]- 394.20575 212.3
[M+Na-2H]- 356.16657 182.5
[M]+ 335.19135 187.7
[M]- 335.19245 187.7
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.