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

literature stripe

Patent stripe

patents stripe