CID 13209570

83282-49-9

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC1=C(N=C(C=C1)C(=O)O)C
InChI
InChI=1S/C8H9NO2/c1-5-3-4-7(8(10)11)9-6(5)2/h3-4H,1-2H3,(H,10,11)
InChIKey
QEFFZWNEMCFCAN-UHFFFAOYSA-N
Compound name
5,6-dimethylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

90
Patents

151.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 128.5
[M+Na]+ 174.052538 137.8
[M-H]- 150.056044 130.2
[M+NH4]+ 169.097143 148.1
[M+K]+ 190.026478 136.1
[M+H-H2O]+ 134.060580 122.8
[M+HCOO]- 196.061521 150.3
[M+CH3COO]- 210.077171 174.6
[M+Na-2H]- 172.037986 134.3
[M]+ 151.06277142 129.0
[M]- 151.06386858 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