CID 609455

2-(3,4-difluorophenyl)-5-propylpyrimidine

Structural Information

Molecular Formula
C13H12F2N2
SMILES
CCCC1=CN=C(N=C1)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C13H12F2N2/c1-2-3-9-7-16-13(17-8-9)10-4-5-11(14)12(15)6-10/h4-8H,2-3H2,1H3
InChIKey
QTVOTIBHDWOQJP-UHFFFAOYSA-N
Compound name
2-(3,4-difluorophenyl)-5-propylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

234.09685 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10413 150.0
[M+Na]+ 257.08607 160.1
[M-H]- 233.08957 151.8
[M+NH4]+ 252.13067 165.5
[M+K]+ 273.06001 154.9
[M+H-H2O]+ 217.09411 139.5
[M+HCOO]- 279.09505 169.8
[M+CH3COO]- 293.11070 193.2
[M+Na-2H]- 255.07152 155.3
[M]+ 234.09630 148.7
[M]- 234.09740 148.7
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