CID 21327179

Schembl4696617

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC1=C(CC=CN1)C(=O)O
InChI
InChI=1S/C7H9NO2/c1-5-6(7(9)10)3-2-4-8-5/h2,4,8H,3H2,1H3,(H,9,10)
InChIKey
QMPOODVVGYNSJC-UHFFFAOYSA-N
Compound name
2-methyl-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

139.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 127.3
[M+Na]+ 162.05254 134.7
[M-H]- 138.05604 127.0
[M+NH4]+ 157.09714 146.3
[M+K]+ 178.02648 132.5
[M+H-H2O]+ 122.06058 121.8
[M+HCOO]- 184.06152 146.5
[M+CH3COO]- 198.07717 168.1
[M+Na-2H]- 160.03799 132.7
[M]+ 139.06277 123.8
[M]- 139.06387 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

No literature data available for this compound.

Patent stripe

patents stripe