CID 3053177

1-(4-ethylthiophenyl)-3-pyrrolidino-2-methylpropanone-1 hydrochloride

Structural Information

Molecular Formula
C16H23NOS
SMILES
CCSC1=CC=C(C=C1)C(=O)C(C)CN2CCCC2
InChI
InChI=1S/C16H23NOS/c1-3-19-15-8-6-14(7-9-15)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey
BYUWSFGJXZRVDO-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfanylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.15002 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.15730 167.6
[M+Na]+ 300.13924 172.4
[M-H]- 276.14274 172.2
[M+NH4]+ 295.18384 184.6
[M+K]+ 316.11318 168.8
[M+H-H2O]+ 260.14728 160.2
[M+HCOO]- 322.14822 181.3
[M+CH3COO]- 336.16387 198.9
[M+Na-2H]- 298.12469 164.1
[M]+ 277.14947 168.3
[M]- 277.15057 168.3
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.