CID 45072

Alpha,beta-dibromoadipic acid

Structural Information

Molecular Formula
C6H8Br2O4
SMILES
C(CC(=O)O)C(C(C(=O)O)Br)Br
InChI
InChI=1S/C6H8Br2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h3,5H,1-2H2,(H,9,10)(H,11,12)
InChIKey
NCYXNUHATKQYGV-UHFFFAOYSA-N
Compound name
2,3-dibromohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

301.87894 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.88622 144.7
[M+Na]+ 324.86816 153.1
[M-H]- 300.87166 146.2
[M+NH4]+ 319.91276 161.8
[M+K]+ 340.84210 137.7
[M+H-H2O]+ 284.87620 151.7
[M+HCOO]- 346.87714 155.9
[M+CH3COO]- 360.89279 200.2
[M+Na-2H]- 322.85361 147.1
[M]+ 301.87839 177.1
[M]- 301.87949 177.1
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