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

53
Patents

258.94803 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 141.4
[M+Na]+ 281.93725 153.2
[M-H]- 257.94075 145.6
[M+NH4]+ 276.98185 159.9
[M+K]+ 297.91119 143.3
[M+H-H2O]+ 241.94529 140.9
[M+HCOO]- 303.94623 160.3
[M+CH3COO]- 317.96188 188.4
[M+Na-2H]- 279.92270 147.1
[M]+ 258.94748 161.7
[M]- 258.94858 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