CID 6419710

S-methyl-5-thio-d-ribose

Structural Information

Molecular Formula
C6H12O4S
SMILES
CSC[C@H]([C@H]([C@H](C=O)O)O)O
InChI
InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1
InChIKey
ACWASDPGAVYCNI-JKUQZMGJSA-N
Compound name
(2R,3S,4S)-2,3,4-trihydroxy-5-methylsulfanylpentanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

180.04562 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05290 138.6
[M+Na]+ 203.03484 143.5
[M-H]- 179.03834 134.5
[M+NH4]+ 198.07944 156.5
[M+K]+ 219.00878 142.0
[M+H-H2O]+ 163.04288 133.9
[M+HCOO]- 225.04382 150.3
[M+CH3COO]- 239.05947 173.0
[M+Na-2H]- 201.02029 137.3
[M]+ 180.04507 139.3
[M]- 180.04617 139.3
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