CID 129054093

Benzpyrimoxan

Structural Information

Molecular Formula
C16H15F3N2O3
SMILES
C1COC(OC1)C2=CN=CN=C2OCC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C16H15F3N2O3/c17-16(18,19)12-4-2-11(3-5-12)9-24-14-13(8-20-10-21-14)15-22-6-1-7-23-15/h2-5,8,10,15H,1,6-7,9H2
InChIKey
ZYXYTGQFPZEUFX-UHFFFAOYSA-N
Compound name
5-(1,3-dioxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13535
Patents

340.1035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11078 177.5
[M+Na]+ 363.09272 184.0
[M-H]- 339.09622 181.1
[M+NH4]+ 358.13732 184.6
[M+K]+ 379.06666 181.8
[M+H-H2O]+ 323.10076 164.2
[M+HCOO]- 385.10170 189.2
[M+CH3COO]- 399.11735 206.9
[M+Na-2H]- 361.07817 182.3
[M]+ 340.10295 173.5
[M]- 340.10405 173.5
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

patents stripe