CID 3000311

3'-(3-allylthioureido)-3'-dt

Structural Information

Molecular Formula
C14H20N4O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NCC=C
InChI
InChI=1S/C14H20N4O4S/c1-3-4-15-13(23)16-9-5-11(22-10(9)7-19)18-6-8(2)12(20)17-14(18)21/h3,6,9-11,19H,1,4-5,7H2,2H3,(H2,15,16,23)(H,17,20,21)/t9-,10+,11+/m0/s1
InChIKey
RCZXSGLPXOJVJW-HBNTYKKESA-N
Compound name
1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

340.1205 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12778 179.5
[M+Na]+ 363.10972 186.4
[M-H]- 339.11322 182.0
[M+NH4]+ 358.15432 189.7
[M+K]+ 379.08366 181.2
[M+H-H2O]+ 323.11776 171.9
[M+HCOO]- 385.11870 192.6
[M+CH3COO]- 399.13435 208.8
[M+Na-2H]- 361.09517 176.9
[M]+ 340.11995 179.3
[M]- 340.12105 179.3
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