CID 90457561

1628915-68-3

Structural Information

Molecular Formula

C₈H₆BrF₂NO₂

SMILES

COC(=O)C1=C(C=C(C=N1)Br)C(F)F

InChI

InChI=1S/C8H6BrF2NO2/c1-14-8(13)6-5(7(10)11)2-4(9)3-12-6/h2-3,7H,1H3

InChIKey

GIAFCEMTVFTRKA-UHFFFAOYSA-N

Compound name

methyl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 264.955 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.96228	145.0
[M+Na]+	287.94422	157.4
[M-H]-	263.94772	148.0
[M+NH4]+	282.98882	164.1
[M+K]+	303.91816	147.0
[M+H-H2O]+	247.95226	142.9
[M+HCOO]-	309.95320	162.8
[M+CH3COO]-	323.96885	192.7
[M+Na-2H]-	285.92967	149.7
[M]+	264.95445	162.9
[M]-	264.95555	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe