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

15
Patents

139.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 127.3
[M+Na]+ 162.052538 134.7
[M-H]- 138.056044 127.0
[M+NH4]+ 157.097143 146.3
[M+K]+ 178.026478 132.5
[M+H-H2O]+ 122.060580 121.8
[M+HCOO]- 184.061521 146.5
[M+CH3COO]- 198.077171 168.1
[M+Na-2H]- 160.037986 132.7
[M]+ 139.06277142 123.8
[M]- 139.06386858 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