CID 21792536

Dtxsid701369589

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

152.07115 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07843 130.1
[M+Na]+ 175.06037 138.5
[M-H]- 151.06387 131.8
[M+NH4]+ 170.10497 149.2
[M+K]+ 191.03431 131.3
[M+H-H2O]+ 135.06841 127.0
[M+HCOO]- 197.06935 151.7
[M+CH3COO]- 211.08500 166.5
[M+Na-2H]- 173.04582 138.8
[M]+ 152.07060 129.0
[M]- 152.07170 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.