CID 14271878

113994-45-9

Structural Information

Molecular Formula
C20H20ClNO7
SMILES
CCOC(=O)C1=C(C(=C(N=C1COCC(=O)O)C)C(=O)OC)C2=CC=CC=C2Cl
InChI
InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)
InChIKey
WYLSEDHKQJBUIA-UHFFFAOYSA-N
Compound name
2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

421.09283 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10011 190.6
[M+Na]+ 444.08205 198.6
[M-H]- 420.08555 195.3
[M+NH4]+ 439.12665 199.8
[M+K]+ 460.05599 195.6
[M+H-H2O]+ 404.09009 182.7
[M+HCOO]- 466.09103 204.8
[M+CH3COO]- 480.10668 223.5
[M+Na-2H]- 442.06750 188.7
[M]+ 421.09228 200.8
[M]- 421.09338 200.8
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.