CID 5462148

2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate

Structural Information

Molecular Formula
C6H11O6PS
SMILES
CSCCC(=O)/C(=C/OP(=O)(O)O)/O
InChI
InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
InChIKey
YIEMFVNCENFBSD-XQRVVYSFSA-N
Compound name
[(Z)-2-hydroxy-5-methylsulfanyl-3-oxopent-1-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

15
Patents

242.0014 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00868 149.8
[M+Na]+ 264.99062 154.8
[M-H]- 240.99412 144.5
[M+NH4]+ 260.03522 165.6
[M+K]+ 280.96456 153.1
[M+H-H2O]+ 224.99866 142.6
[M+HCOO]- 286.99960 167.4
[M+CH3COO]- 301.01525 181.1
[M+Na-2H]- 262.97607 148.0
[M]+ 242.00085 153.2
[M]- 242.00195 153.2
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