CID 11013615

Ec 604-340-6

Structural Information

Molecular Formula
C16H17ClN2O5
SMILES
COC(C(C1=CC=CC=C1OC2=CC(=NC=N2)Cl)C(=O)OC)OC
InChI
InChI=1S/C16H17ClN2O5/c1-21-15(20)14(16(22-2)23-3)10-6-4-5-7-11(10)24-13-8-12(17)18-9-19-13/h4-9,14,16H,1-3H3
InChIKey
UCUILAKBJKOVIQ-UHFFFAOYSA-N
Compound name
methyl 2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3,3-dimethoxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

352.0826 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08988 174.8
[M+Na]+ 375.07182 182.0
[M-H]- 351.07532 178.9
[M+NH4]+ 370.11642 185.5
[M+K]+ 391.04576 179.7
[M+H-H2O]+ 335.07986 165.7
[M+HCOO]- 397.08080 189.6
[M+CH3COO]- 411.09645 210.6
[M+Na-2H]- 373.05727 177.1
[M]+ 352.08205 183.1
[M]- 352.08315 183.1
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