CID 45789883

1134327-91-5

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

CCOC(=O)CC1=NC=C(C=N1)Br

InChI

InChI=1S/C8H9BrN2O2/c1-2-13-8(12)3-7-10-4-6(9)5-11-7/h4-5H,2-3H2,1H3

InChIKey

WJXDNGKSVNQDBZ-UHFFFAOYSA-N

Compound name

ethyl 2-(5-bromopyrimidin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 243.98474 Da
Monoisotopic Mass: 1.1
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	143.6
[M+Na]+	266.97396	146.9
[M+NH4]+	262.01856	147.1
[M+K]+	282.94790	147.4
[M-H]-	242.97746	142.5
[M+Na-2H]-	264.95941	146.7
[M]+	243.98419	142.4
[M]-	243.98529	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe