CID 410962

Dtxsid201369677

Structural Information

Molecular Formula
C8H10NO2
SMILES
CC1=C[N+](=CC=C1)CC(=O)O
InChI
InChI=1S/C8H9NO2/c1-7-3-2-4-9(5-7)6-8(10)11/h2-5H,6H2,1H3/p+1
InChIKey
VFXBAVJDDVKDJA-UHFFFAOYSA-O
Compound name
2-(3-methylpyridin-1-ium-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

152.07115 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.078426 130.1
[M+Na]+ 175.060368 138.5
[M-H]- 151.063874 131.8
[M+NH4]+ 170.104973 149.2
[M+K]+ 191.034308 131.3
[M+H-H2O]+ 135.068410 127.0
[M+HCOO]- 197.069351 151.7
[M+CH3COO]- 211.085001 166.5
[M+Na-2H]- 173.045816 138.8
[M]+ 152.07060142 129.0
[M]- 152.07169858 129.0
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