CID 60635073

3-(methylsulfanyl)-1-(pyrrolidin-1-yl)propan-1-one

Structural Information

Molecular Formula
C8H15NOS
SMILES
CSCCC(=O)N1CCCC1
InChI
InChI=1S/C8H15NOS/c1-11-7-4-8(10)9-5-2-3-6-9/h2-7H2,1H3
InChIKey
SOBQOXOPEQLDIT-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

173.08743 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09471 139.8
[M+Na]+ 196.07665 146.0
[M-H]- 172.08015 141.6
[M+NH4]+ 191.12125 161.1
[M+K]+ 212.05059 144.7
[M+H-H2O]+ 156.08469 133.7
[M+HCOO]- 218.08563 155.4
[M+CH3COO]- 232.10128 177.0
[M+Na-2H]- 194.06210 139.4
[M]+ 173.08688 140.1
[M]- 173.08798 140.1
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

patents stripe