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

58
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 135.3
[M+Na]+ 185.02428 143.0
[M+NH4]+ 180.06888 141.7
[M+K]+ 200.99822 137.6
[M-H]- 161.02778 132.5
[M+Na-2H]- 183.00973 135.8
[M]+ 162.03451 135.6
[M]- 162.03561 135.6
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