CID 45085416

1-mercapto-2,4-pentanedione

Structural Information

Molecular Formula
C5H8O2S
SMILES
CC(=O)CC(=O)CS
InChI
InChI=1S/C5H8O2S/c1-4(6)2-5(7)3-8/h8H,2-3H2,1H3
InChIKey
OKEUZZYTBCEWBT-UHFFFAOYSA-N
Compound name
1-sulfanylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

132.0245 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 127.3
[M+Na]+ 155.01372 136.8
[M+NH4]+ 150.05832 135.2
[M+K]+ 170.98766 130.6
[M-H]- 131.01722 126.3
[M+Na-2H]- 152.99917 129.8
[M]+ 132.02395 128.6
[M]- 132.02505 128.6
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