CID 3057449

74039-20-6

Structural Information

Molecular Formula
C5ClF5N2
SMILES
C1(=C(N=C(N=C1F)F)C(F)(F)F)Cl
InChI
InChI=1S/C5ClF5N2/c6-1-2(5(9,10)11)12-4(8)13-3(1)7
InChIKey
LTRDQYKIIGULAQ-UHFFFAOYSA-N
Compound name
5-chloro-2,4-difluoro-6-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

217.96701 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97429 131.3
[M+Na]+ 240.95623 144.6
[M-H]- 216.95973 126.7
[M+NH4]+ 236.00083 148.5
[M+K]+ 256.93017 139.7
[M+H-H2O]+ 200.96427 121.4
[M+HCOO]- 262.96521 142.9
[M+CH3COO]- 276.98086 185.7
[M+Na-2H]- 238.94168 136.8
[M]+ 217.96646 127.2
[M]- 217.96756 127.2
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

patents stripe