CID 459586

2-[2-(2-pyridin-1-ium-1-ylethoxy)ethoxy]benzoic acid

Structural Information

Molecular Formula
C16H18NO4
SMILES
C1=CC=[N+](C=C1)CCOCCOC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H17NO4/c18-16(19)14-6-2-3-7-15(14)21-13-12-20-11-10-17-8-4-1-5-9-17/h1-9H,10-13H2/p+1
InChIKey
UKKBIGXPHHWTDO-UHFFFAOYSA-O
Compound name
2-[2-(2-pyridin-1-ium-1-ylethoxy)ethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1236 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13088 168.8
[M+Na]+ 311.11282 174.3
[M-H]- 287.11632 172.6
[M+NH4]+ 306.15742 181.4
[M+K]+ 327.08676 165.6
[M+H-H2O]+ 271.12086 162.5
[M+HCOO]- 333.12180 189.3
[M+CH3COO]- 347.13745 190.5
[M+Na-2H]- 309.09827 175.6
[M]+ 288.12305 170.5
[M]- 288.12415 170.5
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.