CID 165893611

5-bromo-6-{[(tert-butoxy)carbonyl]amino}pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C10H12BrN3O4
SMILES
CC(C)(C)OC(=O)NC1=NC=NC(=C1Br)C(=O)O
InChI
InChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(17)14-7-5(11)6(8(15)16)12-4-13-7/h4H,1-3H3,(H,15,16)(H,12,13,14,17)
InChIKey
YEBZGLRCBNLMJC-UHFFFAOYSA-N
Compound name
5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.00113 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.00841 158.2
[M+Na]+ 339.99035 168.7
[M-H]- 315.99385 161.1
[M+NH4]+ 335.03495 173.1
[M+K]+ 355.96429 158.3
[M+H-H2O]+ 299.99839 156.6
[M+HCOO]- 361.99933 174.7
[M+CH3COO]- 376.01498 200.5
[M+Na-2H]- 337.97580 164.1
[M]+ 317.00058 178.2
[M]- 317.00168 178.2
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.