CID 82120

Bay 75546

Structural Information

Molecular Formula
C12H17BrN3O3PS
SMILES
CCOP(=S)(OCC)OC1=NN2C(=CC(=NC2=C1Br)C)C
InChI
InChI=1S/C12H17BrN3O3PS/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
ZWNODERPISFVAD-UHFFFAOYSA-N
Compound name
(3-bromo-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

392.99115 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99843 177.0
[M+Na]+ 415.98037 191.5
[M-H]- 391.98387 180.8
[M+NH4]+ 411.02497 193.4
[M+K]+ 431.95431 180.3
[M+H-H2O]+ 375.98841 174.1
[M+HCOO]- 437.98935 195.8
[M+CH3COO]- 452.00500 214.7
[M+Na-2H]- 413.96582 178.3
[M]+ 392.99060 205.6
[M]- 392.99170 205.6
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.