CID 387989

Nsc682354

Structural Information

Molecular Formula
C17H14NO2
SMILES
C[N+]1=CC=CC2=C1C=C(C=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14NO2/c1-18-11-5-8-13-9-10-15(12-16(13)18)20-17(19)14-6-3-2-4-7-14/h2-12H,1H3/q+1
InChIKey
VHGLWZYDUCTHIV-UHFFFAOYSA-N
Compound name
(1-methylquinolin-1-ium-7-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.10245 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10973 162.8
[M+Na]+ 287.09167 170.9
[M-H]- 263.09517 169.5
[M+NH4]+ 282.13627 178.4
[M+K]+ 303.06561 161.0
[M+H-H2O]+ 247.09971 156.6
[M+HCOO]- 309.10065 183.7
[M+CH3COO]- 323.11630 190.4
[M+Na-2H]- 285.07712 171.8
[M]+ 264.10190 163.0
[M]- 264.10300 163.0
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.