CID 216558

Brn 1085945

Structural Information

Molecular Formula
C11H14ClN2O3PS2
SMILES
CCOP(=S)(CC)SCN1C2=C(C=C(C=N2)Cl)OC1=O
InChI
InChI=1S/C11H14ClN2O3PS2/c1-3-16-18(19,4-2)20-7-14-10-9(17-11(14)15)5-8(12)6-13-10/h5-6H,3-4,7H2,1-2H3
InChIKey
OQMHISPWMYEZBE-UHFFFAOYSA-N
Compound name
6-chloro-3-[[ethoxy(ethyl)phosphinothioyl]sulfanylmethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.9872 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99448 169.2
[M+Na]+ 374.97642 181.3
[M-H]- 350.97992 172.1
[M+NH4]+ 370.02102 184.4
[M+K]+ 390.95036 176.9
[M+H-H2O]+ 334.98446 161.8
[M+HCOO]- 396.98540 182.1
[M+CH3COO]- 411.00105 206.8
[M+Na-2H]- 372.96187 168.8
[M]+ 351.98665 180.7
[M]- 351.98775 180.7
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.