CID 57758601

Ethyl 4-chloro-2-(methylsulfonyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C8H9ClN2O4S
SMILES
CCOC(=O)C1=CN=C(N=C1Cl)S(=O)(=O)C
InChI
InChI=1S/C8H9ClN2O4S/c1-3-15-7(12)5-4-10-8(11-6(5)9)16(2,13)14/h4H,3H2,1-2H3
InChIKey
AXYVXVXZUCFQGF-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-2-methylsulfonylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

263.99716 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00444 149.8
[M+Na]+ 286.98638 160.6
[M-H]- 262.98988 151.9
[M+NH4]+ 282.03098 165.5
[M+K]+ 302.96032 157.2
[M+H-H2O]+ 246.99442 144.1
[M+HCOO]- 308.99536 161.1
[M+CH3COO]- 323.01101 189.8
[M+Na-2H]- 284.97183 153.4
[M]+ 263.99661 157.3
[M]- 263.99771 157.3
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