CID 6441072

Pentizidone

Structural Information

Molecular Formula
C8H12N2O3
SMILES
C/C(=C\C(=O)C)/N[C@@H]1CONC1=O
InChI
InChI=1S/C8H12N2O3/c1-5(3-6(2)11)9-7-4-13-10-8(7)12/h3,7,9H,4H2,1-2H3,(H,10,12)/b5-3+/t7-/m1/s1
InChIKey
DGYLXKOLHICICX-OHCKJTPYSA-N
Compound name
(4R)-4-[[(E)-4-oxopent-2-en-2-yl]amino]-1,2-oxazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1831
Patents

184.0848 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 141.1
[M+Na]+ 207.074018 146.6
[M-H]- 183.077524 142.2
[M+NH4]+ 202.118623 158.7
[M+K]+ 223.047958 146.0
[M+H-H2O]+ 167.082060 134.9
[M+HCOO]- 229.083001 160.2
[M+CH3COO]- 243.098651 179.9
[M+Na-2H]- 205.059466 143.1
[M]+ 184.08425142 138.0
[M]- 184.08534858 138.0
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