CID 118676

34395-10-3

Structural Information

Molecular Formula
C16H18NO2
SMILES
CC(C)OC(=O)C1=C[N+](=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C16H18NO2/c1-13(2)19-16(18)15-9-6-10-17(12-15)11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3/q+1
InChIKey
NTOWRRCCHBEFMH-UHFFFAOYSA-N
Compound name
propan-2-yl 1-benzylpyridin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.13376 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.14104 162.2
[M+Na]+ 279.12298 168.3
[M-H]- 255.12648 167.5
[M+NH4]+ 274.16758 177.0
[M+K]+ 295.09692 159.8
[M+H-H2O]+ 239.13102 156.3
[M+HCOO]- 301.13196 182.8
[M+CH3COO]- 315.14761 189.2
[M+Na-2H]- 277.10843 168.2
[M]+ 256.13321 162.3
[M]- 256.13431 162.3
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

patents stripe