CID 54165419

Methyl 2-(4,6-dichloropyrimidin-5-yl)acetate

Structural Information

Molecular Formula
C7H6Cl2N2O2
SMILES
COC(=O)CC1=C(N=CN=C1Cl)Cl
InChI
InChI=1S/C7H6Cl2N2O2/c1-13-5(12)2-4-6(8)10-3-11-7(4)9/h3H,2H2,1H3
InChIKey
ORHWGOUAAWDYFP-UHFFFAOYSA-N
Compound name
methyl 2-(4,6-dichloropyrimidin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

219.98064 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.987916 137.6
[M+Na]+ 242.969858 148.7
[M-H]- 218.973364 138.4
[M+NH4]+ 238.014463 155.0
[M+K]+ 258.943798 144.7
[M+H-H2O]+ 202.977900 131.9
[M+HCOO]- 264.978841 150.0
[M+CH3COO]- 278.994491 184.9
[M+Na-2H]- 240.955306 143.2
[M]+ 219.98009142 142.7
[M]- 219.98118858 142.7
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