CID 21400869

4,6-dichloro-5-nitro-2-(trifluoromethyl)pyrimidine

Structural Information

Molecular Formula
C5Cl2F3N3O2
SMILES
C1(=C(N=C(N=C1Cl)C(F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C5Cl2F3N3O2/c6-2-1(13(14)15)3(7)12-4(11-2)5(8,9)10
InChIKey
YJCAJZCDJPUTJQ-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-nitro-2-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

260.93198 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.93926 139.3
[M+Na]+ 283.92120 150.7
[M-H]- 259.92470 136.5
[M+NH4]+ 278.96580 154.2
[M+K]+ 299.89514 142.3
[M+H-H2O]+ 243.92924 136.5
[M+HCOO]- 305.93018 149.3
[M+CH3COO]- 319.94583 185.8
[M+Na-2H]- 281.90665 146.9
[M]+ 260.93143 137.6
[M]- 260.93253 137.6
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

patents stripe