CID 5818813

Acetic acid, bromo-, 2-butene-1,4-diyl ester

Structural Information

Molecular Formula
C8H10Br2O4
SMILES
C(/C=C/COC(=O)CBr)OC(=O)CBr
InChI
InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2/b2-1+
InChIKey
SIHKVAXULDBIIY-OWOJBTEDSA-N
Compound name
[(E)-4-(2-bromoacetyl)oxybut-2-enyl] 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

578
Patents

327.8946 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.90188 146.7
[M+Na]+ 350.88382 156.2
[M-H]- 326.88732 150.3
[M+NH4]+ 345.92842 164.6
[M+K]+ 366.85776 141.0
[M+H-H2O]+ 310.89186 153.8
[M+HCOO]- 372.89280 161.7
[M+CH3COO]- 386.90845 205.0
[M+Na-2H]- 348.86927 151.6
[M]+ 327.89405 183.2
[M]- 327.89515 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe