CID 4326157

Dtxsid20896280

Structural Information

Molecular Formula
C17H13F9N2O2S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H13F9N2O2S/c1-2-30-12(29)9-10(8-6-4-3-5-7-8)27-13(31)28-11(9)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-7,10H,2H2,1H3,(H2,27,28,31)
InChIKey
DPPZXQLFUUGHRN-UHFFFAOYSA-N
Compound name
ethyl 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.0554 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06268 199.2
[M+Na]+ 503.04462 206.0
[M-H]- 479.04812 188.8
[M+NH4]+ 498.08922 202.9
[M+K]+ 519.01856 197.9
[M+H-H2O]+ 463.05266 184.6
[M+HCOO]- 525.05360 193.3
[M+CH3COO]- 539.06925 227.6
[M+Na-2H]- 501.03007 196.8
[M]+ 480.05485 184.8
[M]- 480.05595 184.8
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

No patent data available for this compound.