CID 175769

2-orthofuroic acid, 5-bromo-, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol

Structural Information

Molecular Formula
C12H15BrO4
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(O3)Br
InChI
InChI=1S/C12H15BrO4/c1-2-5-11-6-14-12(15-7-11,16-8-11)9-3-4-10(13)17-9/h3-4H,2,5-8H2,1H3
InChIKey
JEQSXDOYUWCFDZ-UHFFFAOYSA-N
Compound name
1-(5-bromofuran-2-yl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.01538 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02266 156.9
[M+Na]+ 325.00460 166.2
[M-H]- 301.00810 162.3
[M+NH4]+ 320.04920 179.9
[M+K]+ 340.97854 161.8
[M+H-H2O]+ 285.01264 158.6
[M+HCOO]- 347.01358 165.6
[M+CH3COO]- 361.02923 170.1
[M+Na-2H]- 322.99005 170.6
[M]+ 302.01483 181.8
[M]- 302.01593 181.8
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

No patent data available for this compound.