CID 1478

2,3-dicarboxy-4-(2-chloro-phenyl)-1-ethyl-5-isopropoxycarbonyl-6-methyl-pyridinium

Structural Information

Molecular Formula
C20H21ClNO6
SMILES
CC[N+]1=C(C(=C(C(=C1C)C(=O)OC(C)C)C2=CC=CC=C2Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
InChIKey
HMSIYRVIPQHZBI-UHFFFAOYSA-O
Compound name
4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

406.10574 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11302 188.9
[M+Na]+ 429.09496 196.7
[M-H]- 405.09846 192.9
[M+NH4]+ 424.13956 197.9
[M+K]+ 445.06890 187.4
[M+H-H2O]+ 389.10300 184.8
[M+HCOO]- 451.10394 200.0
[M+CH3COO]- 465.11959 214.2
[M+Na-2H]- 427.08041 187.1
[M]+ 406.10519 194.3
[M]- 406.10629 194.3
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