CID 451882

3'-acetylthio-ddt

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SC(=O)C
InChI
InChI=1S/C12H16N2O5S/c1-6-4-14(12(18)13-11(6)17)10-3-9(20-7(2)16)8(5-15)19-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10-/m1/s1
InChIKey
GQTPSSXMGAEGLR-KXUCPTDWSA-N
Compound name
S-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

300.078 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 165.3
[M+Na]+ 323.06722 174.6
[M-H]- 299.07072 168.5
[M+NH4]+ 318.11182 178.0
[M+K]+ 339.04116 171.3
[M+H-H2O]+ 283.07526 159.0
[M+HCOO]- 345.07620 177.3
[M+CH3COO]- 359.09185 195.7
[M+Na-2H]- 321.05267 162.6
[M]+ 300.07745 168.3
[M]- 300.07855 168.3
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