CID 3000305

3'-(3-ethylthioureido)-3'-dt

Structural Information

Molecular Formula
C13H20N4O4S
SMILES
CCNC(=S)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C13H20N4O4S/c1-3-14-12(22)15-8-4-10(21-9(8)6-18)17-5-7(2)11(19)16-13(17)20/h5,8-10,18H,3-4,6H2,1-2H3,(H2,14,15,22)(H,16,19,20)/t8-,9+,10+/m0/s1
InChIKey
AHRZLVDYALXRHX-IVZWLZJFSA-N
Compound name
1-ethyl-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

328.1205 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12778 175.8
[M+Na]+ 351.10972 182.9
[M-H]- 327.11322 178.6
[M+NH4]+ 346.15432 186.7
[M+K]+ 367.08366 178.6
[M+H-H2O]+ 311.11776 168.3
[M+HCOO]- 373.11870 189.1
[M+CH3COO]- 387.13435 206.5
[M+Na-2H]- 349.09517 173.7
[M]+ 328.11995 176.0
[M]- 328.12105 176.0
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