CID 3000313

132149-40-7

Structural Information

Molecular Formula
C17H19ClN4O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN4O4S/c1-9-7-22(17(25)21-15(9)24)14-6-12(13(8-23)26-14)20-16(27)19-11-4-2-10(18)3-5-11/h2-5,7,12-14,23H,6,8H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14+/m0/s1
InChIKey
AXTLRTHFKMLCCL-BFHYXJOUSA-N
Compound name
1-(4-chlorophenyl)-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

0
Patents

410.08154 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08882 194.6
[M+Na]+ 433.07076 202.7
[M-H]- 409.07426 200.8
[M+NH4]+ 428.11536 202.8
[M+K]+ 449.04470 196.1
[M+H-H2O]+ 393.07880 187.0
[M+HCOO]- 455.07974 203.5
[M+CH3COO]- 469.09539 219.5
[M+Na-2H]- 431.05621 192.0
[M]+ 410.08099 196.5
[M]- 410.08209 196.5
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.