CID 22923842

170622-06-7

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
COC(=O)C1=C(C=C(C=N1)C(=O)O)Cl
InChI
InChI=1S/C8H6ClNO4/c1-14-8(13)6-5(9)2-4(3-10-6)7(11)12/h2-3H,1H3,(H,11,12)
InChIKey
BVSMYFGDKRVFMM-UHFFFAOYSA-N
Compound name
5-chloro-6-methoxycarbonylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

214.99854 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 137.3
[M+Na]+ 237.98776 147.3
[M-H]- 213.99126 139.1
[M+NH4]+ 233.03236 155.0
[M+K]+ 253.96170 144.7
[M+H-H2O]+ 197.99580 132.2
[M+HCOO]- 259.99674 154.3
[M+CH3COO]- 274.01239 182.0
[M+Na-2H]- 235.97321 141.7
[M]+ 214.99799 141.4
[M]- 214.99909 141.4
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