CID 122905

Bay 79845

Structural Information

Molecular Formula
C12H17ClN3O3PS
SMILES
CCOP(=S)(OCC)OC1=NN2C(=CC(=NC2=C1Cl)C)C
InChI
InChI=1S/C12H17ClN3O3PS/c1-5-17-20(21,18-6-2)19-12-10(13)11-14-8(3)7-9(4)16(11)15-12/h7H,5-6H2,1-4H3
InChIKey
ZZINKTZJPKHPRP-UHFFFAOYSA-N
Compound name
(3-chloro-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0417 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.04898 173.9
[M+Na]+ 372.03092 185.9
[M-H]- 348.03442 175.0
[M+NH4]+ 367.07552 189.0
[M+K]+ 388.00486 181.9
[M+H-H2O]+ 332.03896 165.0
[M+HCOO]- 394.03990 190.4
[M+CH3COO]- 408.05555 210.2
[M+Na-2H]- 370.01637 173.3
[M]+ 349.04115 186.4
[M]- 349.04225 186.4
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.