CID 45358286

2-bromo-4-(tert-butoxy)-4-oxobutanoic acid

Structural Information

Molecular Formula
C8H13BrO4
SMILES
CC(C)(C)OC(=O)CC(C(=O)O)Br
InChI
InChI=1S/C8H13BrO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKey
DRYUSTNSODJZDB-UHFFFAOYSA-N
Compound name
2-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

251.99973 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00701 148.1
[M+Na]+ 274.98895 157.7
[M-H]- 250.99245 149.8
[M+NH4]+ 270.03355 168.1
[M+K]+ 290.96289 148.5
[M+H-H2O]+ 234.99699 148.8
[M+HCOO]- 296.99793 164.3
[M+CH3COO]- 311.01358 188.4
[M+Na-2H]- 272.97440 151.8
[M]+ 251.99918 168.1
[M]- 252.00028 168.1
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