CID 6484125

120003-75-0

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC1=CC(=C(N=C1C)Cl)C(=O)O
InChI
InChI=1S/C8H8ClNO2/c1-4-3-6(8(11)12)7(9)10-5(4)2/h3H,1-2H3,(H,11,12)
InChIKey
JGTHNXDWSRAIAT-UHFFFAOYSA-N
Compound name
2-chloro-5,6-dimethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

185.02435 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 133.0
[M+Na]+ 208.01357 144.0
[M-H]- 184.01707 134.9
[M+NH4]+ 203.05817 152.4
[M+K]+ 223.98751 140.3
[M+H-H2O]+ 168.02161 128.3
[M+HCOO]- 230.02255 150.2
[M+CH3COO]- 244.03820 179.6
[M+Na-2H]- 205.99902 137.7
[M]+ 185.02380 135.8
[M]- 185.02490 135.8
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