CID 13202486

2-bromo-5-methoxy-5-oxopentanoic acid

Structural Information

Molecular Formula
C6H9BrO4
SMILES
COC(=O)CCC(C(=O)O)Br
InChI
InChI=1S/C6H9BrO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKey
UIJWJOZYGCIHTA-UHFFFAOYSA-N
Compound name
2-bromo-5-methoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

223.96841 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97569 139.2
[M+Na]+ 246.95763 149.0
[M-H]- 222.96113 140.9
[M+NH4]+ 242.00223 160.0
[M+K]+ 262.93157 139.9
[M+H-H2O]+ 206.96567 139.5
[M+HCOO]- 268.96661 157.3
[M+CH3COO]- 282.98226 183.1
[M+Na-2H]- 244.94308 143.1
[M]+ 223.96786 159.0
[M]- 223.96896 159.0
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