CID 520144

1-mercapto-2-propanone

Structural Information

Molecular Formula
C3H6OS
SMILES
CC(=O)CS
InChI
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
InChIKey
USVCRBGYQRVTNK-UHFFFAOYSA-N
Compound name
1-sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

867
Patents

90.01394 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.021216 113.1
[M+Na]+ 113.003158 121.6
[M-H]- 89.006664 114.3
[M+NH4]+ 108.047763 137.4
[M+K]+ 128.977098 121.6
[M+H-H2O]+ 73.011200 109.1
[M+HCOO]- 135.012141 131.7
[M+CH3COO]- 149.027791 164.0
[M+Na-2H]- 110.988606 116.9
[M]+ 90.01339142 115.4
[M]- 90.01448858 115.4
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