CID 451884

3'-tolylthio-dt

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
CC1=CC=C(C=C1)S[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C17H20N2O4S/c1-10-3-5-12(6-4-10)24-14-7-15(23-13(14)9-20)19-8-11(2)16(21)18-17(19)22/h3-6,8,13-15,20H,7,9H2,1-2H3,(H,18,21,22)/t13-,14+,15-/m1/s1
InChIKey
ADXWQPFQSDKRMV-QLFBSQMISA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(4-methylphenyl)sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

348.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 180.2
[M+Na]+ 371.10360 189.8
[M-H]- 347.10710 186.5
[M+NH4]+ 366.14820 190.9
[M+K]+ 387.07754 184.5
[M+H-H2O]+ 331.11164 172.5
[M+HCOO]- 393.11258 192.7
[M+CH3COO]- 407.12823 206.1
[M+Na-2H]- 369.08905 177.3
[M]+ 348.11383 182.7
[M]- 348.11493 182.7
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.