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

19
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 124.6
[M+Na]+ 155.01372 132.2
[M-H]- 131.01722 125.4
[M+NH4]+ 150.05832 147.0
[M+K]+ 170.98766 131.8
[M+H-H2O]+ 115.02176 120.1
[M+HCOO]- 177.02270 142.0
[M+CH3COO]- 191.03835 171.9
[M+Na-2H]- 152.99917 126.3
[M]+ 132.02395 127.8
[M]- 132.02505 127.8
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