CID 3040944

Brn 1089521

Structural Information

Molecular Formula
C12H16ClN2O4PS2
SMILES
CCCSP(=O)(OCC)SCN1C2=C(C=C(C=N2)Cl)OC1=O
InChI
InChI=1S/C12H16ClN2O4PS2/c1-3-5-21-20(17,18-4-2)22-8-15-11-10(19-12(15)16)6-9(13)7-14-11/h6-7H,3-5,8H2,1-2H3
InChIKey
LYGFGTDCBIPSJJ-UHFFFAOYSA-N
Compound name
6-chloro-3-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.99777 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.00505 176.2
[M+Na]+ 404.98699 187.4
[M-H]- 380.99049 178.8
[M+NH4]+ 400.03159 189.9
[M+K]+ 420.96093 183.4
[M+H-H2O]+ 364.99503 168.4
[M+HCOO]- 426.99597 189.0
[M+CH3COO]- 441.01162 211.8
[M+Na-2H]- 402.97244 175.8
[M]+ 381.99722 189.3
[M]- 381.99832 189.3
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.