CID 46311211

1214337-00-4

Structural Information

Molecular Formula
C7H5BrFNO2
SMILES
COC(=O)C1=C(C=C(C=N1)F)Br
InChI
InChI=1S/C7H5BrFNO2/c1-12-7(11)6-5(8)2-4(9)3-10-6/h2-3H,1H3
InChIKey
BXVIPHUMAZBNSW-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-fluoropyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

232.94878 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.956056 136.1
[M+Na]+ 255.937998 149.3
[M-H]- 231.941504 140.6
[M+NH4]+ 250.982603 156.7
[M+K]+ 271.911938 139.1
[M+H-H2O]+ 215.946040 135.2
[M+HCOO]- 277.946981 156.3
[M+CH3COO]- 291.962631 186.5
[M+Na-2H]- 253.923446 143.3
[M]+ 232.94823142 155.5
[M]- 232.94932858 155.5
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