CID 203219

1-(((4-carboxy-3-hydroxyphenyl)carbamoyl)methyl)-1-methylpiperidinium iodide methyl ester

Structural Information

Molecular Formula
C16H23N2O4
SMILES
C[N+]1(CCCCC1)CC(=O)NC2=CC(=C(C=C2)C(=O)OC)O
InChI
InChI=1S/C16H22N2O4/c1-18(8-4-3-5-9-18)11-15(20)17-12-6-7-13(14(19)10-12)16(21)22-2/h6-7,10H,3-5,8-9,11H2,1-2H3,(H-,17,19,20,21)/p+1
InChIKey
GIDXHFLQPDXQDH-UHFFFAOYSA-O
Compound name
methyl 2-hydroxy-4-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.16577 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17305 171.0
[M+Na]+ 330.15499 174.7
[M-H]- 306.15849 174.4
[M+NH4]+ 325.19959 184.9
[M+K]+ 346.12893 166.7
[M+H-H2O]+ 290.16303 166.1
[M+HCOO]- 352.16397 187.3
[M+CH3COO]- 366.17962 195.6
[M+Na-2H]- 328.14044 175.2
[M]+ 307.16522 166.8
[M]- 307.16632 166.8
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.