CID 2736708

2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride

Structural Information

Molecular Formula
C6HCl2F3N2O
SMILES
C1=C(C(=NC(=N1)Cl)C(F)(F)F)C(=O)Cl
InChI
InChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H
InChIKey
BTRSILVUNQWNDR-UHFFFAOYSA-N
Compound name
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

243.9418 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94908 136.3
[M+Na]+ 266.93102 148.4
[M-H]- 242.93452 133.5
[M+NH4]+ 261.97562 152.6
[M+K]+ 282.90496 143.2
[M+H-H2O]+ 226.93906 128.5
[M+HCOO]- 288.94000 144.2
[M+CH3COO]- 302.95565 188.3
[M+Na-2H]- 264.91647 141.6
[M]+ 243.94125 135.9
[M]- 243.94235 135.9
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