CID 45789883

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

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

62
Patents

243.98474 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 140.5
[M+Na]+ 266.973958 152.4
[M-H]- 242.977464 144.4
[M+NH4]+ 262.018563 159.3
[M+K]+ 282.947898 142.3
[M+H-H2O]+ 226.982000 139.5
[M+HCOO]- 288.982941 160.2
[M+CH3COO]- 302.998591 188.3
[M+Na-2H]- 264.959406 148.7
[M]+ 243.98419142 161.5
[M]- 243.98528858 161.5
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