CID 263087

3-(methylsulfanyl)propanamide

Structural Information

Molecular Formula
C4H9NOS
SMILES
CSCCC(=O)N
InChI
InChI=1S/C4H9NOS/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)
InChIKey
UJCYEHJOKQZZHG-UHFFFAOYSA-N
Compound name
3-methylsulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

275
Patents

119.04048 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.047756 122.6
[M+Na]+ 142.029698 129.8
[M-H]- 118.033204 122.8
[M+NH4]+ 137.074303 145.0
[M+K]+ 158.003638 128.7
[M+H-H2O]+ 102.037740 117.7
[M+HCOO]- 164.038681 141.2
[M+CH3COO]- 178.054331 171.0
[M+Na-2H]- 140.015146 125.1
[M]+ 119.03993142 123.4
[M]- 119.04102858 123.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe