CID 5571

Trigonelline

Structural Information

Molecular Formula
C7H8NO2
SMILES
C[N+]1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
InChIKey
WWNNZCOKKKDOPX-UHFFFAOYSA-O
Compound name
1-methylpyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

419
References

4255
Patents

138.0555 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.06278 125.3
[M+Na]+ 161.04472 134.1
[M-H]- 137.04822 127.2
[M+NH4]+ 156.08932 144.9
[M+K]+ 177.01866 127.2
[M+H-H2O]+ 121.05276 122.5
[M+HCOO]- 183.05370 147.2
[M+CH3COO]- 197.06935 163.4
[M+Na-2H]- 159.03017 134.6
[M]+ 138.05495 123.8
[M]- 138.05605 123.8
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