CID 5462190

1,2-dihydroxy-5-(methylthio)pent-1-en-3-one

Structural Information

Molecular Formula
C6H10O3S
SMILES
CSCCC(=O)/C(=C/O)/O
InChI
InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-
InChIKey
CILXJJLQPTUUSS-XQRVVYSFSA-N
Compound name
(Z)-1,2-dihydroxy-5-methylsulfanylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

65
Patents

162.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04234 134.0
[M+Na]+ 185.02428 140.2
[M-H]- 161.02778 131.6
[M+NH4]+ 180.06888 153.6
[M+K]+ 200.99822 138.0
[M+H-H2O]+ 145.03232 129.5
[M+HCOO]- 207.03326 148.3
[M+CH3COO]- 221.04891 170.9
[M+Na-2H]- 183.00973 134.2
[M]+ 162.03451 135.1
[M]- 162.03561 135.1
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

No patent data available for this compound.