CID 56972980

4-chloro-6-(difluoromethyl)-2-(methylthio)pyrimidine

Structural Information

Molecular Formula
C6H5ClF2N2S
SMILES
CSC1=NC(=CC(=N1)Cl)C(F)F
InChI
InChI=1S/C6H5ClF2N2S/c1-12-6-10-3(5(8)9)2-4(7)11-6/h2,5H,1H3
InChIKey
IHRHHFIDUYHBOD-UHFFFAOYSA-N
Compound name
4-chloro-6-(difluoromethyl)-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

209.983 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.99028 132.0
[M+Na]+ 232.97222 143.2
[M-H]- 208.97572 131.1
[M+NH4]+ 228.01682 150.1
[M+K]+ 248.94616 138.7
[M+H-H2O]+ 192.98026 124.6
[M+HCOO]- 254.98120 142.0
[M+CH3COO]- 268.99685 183.9
[M+Na-2H]- 230.95767 134.4
[M]+ 209.98245 133.7
[M]- 209.98355 133.7
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