CID 249455

2,4,6-trichloro-5-ethylpyrimidine

Structural Information

Molecular Formula
C6H5Cl3N2
SMILES
CCC1=C(N=C(N=C1Cl)Cl)Cl
InChI
InChI=1S/C6H5Cl3N2/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3
InChIKey
KMPDRUUXTSYMJD-UHFFFAOYSA-N
Compound name
2,4,6-trichloro-5-ethylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

209.95183 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.95911 134.9
[M+Na]+ 232.94105 146.9
[M-H]- 208.94455 134.4
[M+NH4]+ 227.98565 152.8
[M+K]+ 248.91499 141.6
[M+H-H2O]+ 192.94909 129.9
[M+HCOO]- 254.95003 142.2
[M+CH3COO]- 268.96568 185.4
[M+Na-2H]- 230.92650 140.1
[M]+ 209.95128 138.0
[M]- 209.95238 138.0
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

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