CID 3012250

(1s)-1,4-anhydro-1-c-(2,4-difluoro-5-methylphenyl)-d-ribitol

Structural Information

Molecular Formula
C10H14N2O5S
SMILES
CC1=CN(C(=S)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7+,9-/m1/s1
InChIKey
SNNBPMAXGYBMHM-JAGXHNFQSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

274.06235 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06963 158.5
[M+Na]+ 297.05157 168.4
[M-H]- 273.05507 159.3
[M+NH4]+ 292.09617 171.1
[M+K]+ 313.02551 163.9
[M+H-H2O]+ 257.05961 152.9
[M+HCOO]- 319.06055 168.8
[M+CH3COO]- 333.07620 187.2
[M+Na-2H]- 295.03702 156.2
[M]+ 274.06180 158.9
[M]- 274.06290 158.9
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