CID 229163

4-methylnicotinic acid

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC1=C(C=NC=C1)C(=O)O
InChI
InChI=1S/C7H7NO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey
ZKUZSTXNVMIDCY-UHFFFAOYSA-N
Compound name
4-methylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

55
References

1619
Patents

137.04768 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 124.5
[M+Na]+ 160.03690 133.3
[M-H]- 136.04040 126.0
[M+NH4]+ 155.08150 144.4
[M+K]+ 176.01084 131.8
[M+H-H2O]+ 120.04494 118.8
[M+HCOO]- 182.04588 146.6
[M+CH3COO]- 196.06153 170.3
[M+Na-2H]- 158.02235 131.5
[M]+ 137.04713 124.3
[M]- 137.04823 124.3
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