CID 67299898

1267301-54-1

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

CC(C)C1=NC=C(C(=N1)C(=O)O)Br

InChI

InChI=1S/C8H9BrN2O2/c1-4(2)7-10-3-5(9)6(11-7)8(12)13/h3-4H,1-2H3,(H,12,13)

InChIKey

ZRKAYXAEJJRSBK-UHFFFAOYSA-N

Compound name

5-bromo-2-propan-2-ylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 243.98474 Da
Monoisotopic Mass: 1.9
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]+	244.99202	141.0
[M+Na]+	266.97396	153.0
[M-H]-	242.97746	144.0
[M+NH4]+	262.01856	159.2
[M+K]+	282.94790	142.3
[M+H-H2O]+	226.98200	140.4
[M+HCOO]-	288.98294	158.3
[M+CH3COO]-	302.99859	188.4
[M+Na-2H]-	264.95941	146.8
[M]+	243.98419	160.0
[M]-	243.98529	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe