CID 3000312

132149-39-4

Structural Information

Molecular Formula
C18H22N4O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C18H22N4O5S/c1-10-8-22(18(25)21-16(10)24)15-7-13(14(9-23)27-15)20-17(28)19-11-3-5-12(26-2)6-4-11/h3-6,8,13-15,23H,7,9H2,1-2H3,(H2,19,20,28)(H,21,24,25)/t13-,14+,15+/m0/s1
InChIKey
QGJSXIBNBDFQLR-RRFJBIMHSA-N
Compound name
1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1311 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13838 194.5
[M+Na]+ 429.12032 201.3
[M-H]- 405.12382 200.6
[M+NH4]+ 424.16492 201.8
[M+K]+ 445.09426 196.4
[M+H-H2O]+ 389.12836 185.9
[M+HCOO]- 451.12930 207.8
[M+CH3COO]- 465.14495 221.3
[M+Na-2H]- 427.10577 192.3
[M]+ 406.13055 195.9
[M]- 406.13165 195.9
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.