CID 131146558

Methyl4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C7H6Cl2N2O2
SMILES
COC(=O)C1=CN=C(N=C1Cl)CCl
InChI
InChI=1S/C7H6Cl2N2O2/c1-13-7(12)4-3-10-5(2-8)11-6(4)9/h3H,2H2,1H3
InChIKey
PGSZETYSZBQBOE-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-(chloromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.98064 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.98792 137.6
[M+Na]+ 242.96986 148.7
[M-H]- 218.97336 138.4
[M+NH4]+ 238.01446 155.0
[M+K]+ 258.94380 144.7
[M+H-H2O]+ 202.97790 131.9
[M+HCOO]- 264.97884 150.0
[M+CH3COO]- 278.99449 184.9
[M+Na-2H]- 240.95531 143.2
[M]+ 219.98009 142.7
[M]- 219.98119 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.