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

22
Patents

243.98474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 141.0
[M+Na]+ 266.973958 153.0
[M-H]- 242.977464 144.0
[M+NH4]+ 262.018563 159.2
[M+K]+ 282.947898 142.3
[M+H-H2O]+ 226.982000 140.4
[M+HCOO]- 288.982941 158.3
[M+CH3COO]- 302.998591 188.4
[M+Na-2H]- 264.959406 146.8
[M]+ 243.98419142 160.0
[M]- 243.98528858 160.0
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