CID 11063565

3-(bromomethyl)-4-methyl-2,5-dihydrofuran-2,5-dione

Structural Information

Molecular Formula
C6H5BrO3
SMILES
CC1=C(C(=O)OC1=O)CBr
InChI
InChI=1S/C6H5BrO3/c1-3-4(2-7)6(9)10-5(3)8/h2H2,1H3
InChIKey
AVTAKKPVKDWUEY-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-4-methylfuran-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

203.94221 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94949 131.5
[M+Na]+ 226.93143 145.5
[M-H]- 202.93493 139.3
[M+NH4]+ 221.97603 155.2
[M+K]+ 242.90537 136.7
[M+H-H2O]+ 186.93947 132.9
[M+HCOO]- 248.94041 153.9
[M+CH3COO]- 262.95606 181.1
[M+Na-2H]- 224.91688 138.2
[M]+ 203.94166 152.6
[M]- 203.94276 152.6
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