CID 243777

1-(1,3-dioxaindan-5-yl)-2-bromoethan-1-one

Structural Information

Molecular Formula
C9H7BrO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CBr
InChI
InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2
InChIKey
QBXCVQVFPVXAGS-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-bromoethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

315
Patents

241.95786 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.965136 145.8
[M+Na]+ 264.947078 157.5
[M-H]- 240.950584 154.2
[M+NH4]+ 259.991683 167.1
[M+K]+ 280.921018 149.9
[M+H-H2O]+ 224.955120 146.9
[M+HCOO]- 286.956061 165.1
[M+CH3COO]- 300.971711 186.7
[M+Na-2H]- 262.932526 154.0
[M]+ 241.95731142 166.8
[M]- 241.95840858 166.8
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

patents stripe