CID 23436966

1043419-29-9

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
COC(=O)C1=C(C=CN=C1)Br
InChI
InChI=1S/C7H6BrNO2/c1-11-7(10)5-4-9-3-2-6(5)8/h2-4H,1H3
InChIKey
SZPKROSXWRBYQI-UHFFFAOYSA-N
Compound name
methyl 4-bromopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

214.95819 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 133.0
[M+Na]+ 237.947408 145.3
[M-H]- 213.950914 138.4
[M+NH4]+ 232.992013 154.1
[M+K]+ 253.921348 135.6
[M+H-H2O]+ 197.955450 132.9
[M+HCOO]- 259.956391 154.2
[M+CH3COO]- 273.972041 182.9
[M+Na-2H]- 235.932856 141.5
[M]+ 214.95764142 153.1
[M]- 214.95873858 153.1
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