CID 46941456

293294-72-1

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
COC(=O)C1=CC(=CC(=N1)C(=O)O)Br
InChI
InChI=1S/C8H6BrNO4/c1-14-8(13)6-3-4(9)2-5(10-6)7(11)12/h2-3H,1H3,(H,11,12)
InChIKey
QCOHUYJZSNJBBC-UHFFFAOYSA-N
Compound name
4-bromo-6-methoxycarbonylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

258.94803 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 141.4
[M+Na]+ 281.937248 153.2
[M-H]- 257.940754 145.6
[M+NH4]+ 276.981853 159.9
[M+K]+ 297.911188 143.3
[M+H-H2O]+ 241.945290 140.9
[M+HCOO]- 303.946231 160.3
[M+CH3COO]- 317.961881 188.4
[M+Na-2H]- 279.922696 147.1
[M]+ 258.94748142 161.7
[M]- 258.94857858 161.7
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