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

70
Patents

243.98474 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99202 140.5
[M+Na]+ 266.97396 152.4
[M-H]- 242.97746 144.4
[M+NH4]+ 262.01856 159.3
[M+K]+ 282.94790 142.3
[M+H-H2O]+ 226.98200 139.5
[M+HCOO]- 288.98294 160.2
[M+CH3COO]- 302.99859 188.3
[M+Na-2H]- 264.95941 148.7
[M]+ 243.98419 161.5
[M]- 243.98529 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