CID 43133

4'-methylthio-4-(pyrrolidinyl)butyrophenone

Structural Information

Molecular Formula
C15H21NOS
SMILES
CSC1=CC=C(C=C1)C(=O)CCCN2CCCC2
InChI
InChI=1S/C15H21NOS/c1-18-14-8-6-13(7-9-14)15(17)5-4-12-16-10-2-3-11-16/h6-9H,2-5,10-12H2,1H3
InChIKey
XIDCYMLWJVYVFN-UHFFFAOYSA-N
Compound name
1-(4-methylsulfanylphenyl)-4-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.1344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14168 163.0
[M+Na]+ 286.12362 168.5
[M-H]- 262.12712 167.7
[M+NH4]+ 281.16822 180.5
[M+K]+ 302.09756 164.6
[M+H-H2O]+ 246.13166 155.5
[M+HCOO]- 308.13260 178.1
[M+CH3COO]- 322.14825 195.1
[M+Na-2H]- 284.10907 161.0
[M]+ 263.13385 163.8
[M]- 263.13495 163.8
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.