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
4
Annotation Hits

0
References

465
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 115.6
[M+Na]+ 113.00316 126.3
[M+NH4]+ 108.04776 124.9
[M+K]+ 128.97710 119.3
[M-H]- 89.006664 115.7
[M+Na-2H]- 110.98861 119.5
[M]+ 90.013391 117.5
[M]- 90.014489 117.5
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