CID 43829371

937640-08-9

Structural Information

Molecular Formula
C8H10BrN3O2
SMILES
CC(C)NC1=NC=C(C(=N1)C(=O)O)Br
InChI
InChI=1S/C8H10BrN3O2/c1-4(2)11-8-10-3-5(9)6(12-8)7(13)14/h3-4H,1-2H3,(H,13,14)(H,10,11,12)
InChIKey
KGIIUYSPRJHUJG-UHFFFAOYSA-N
Compound name
5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.99564 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.00292 145.1
[M+Na]+ 281.98486 155.9
[M-H]- 257.98836 147.8
[M+NH4]+ 277.02946 162.1
[M+K]+ 297.95880 144.9
[M+H-H2O]+ 241.99290 143.4
[M+HCOO]- 303.99384 163.1
[M+CH3COO]- 318.00949 193.1
[M+Na-2H]- 279.97031 151.0
[M]+ 258.99509 163.2
[M]- 258.99619 163.2
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

No patent data available for this compound.