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

316
Patents

241.95786 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96514 145.8
[M+Na]+ 264.94708 157.5
[M-H]- 240.95058 154.2
[M+NH4]+ 259.99168 167.1
[M+K]+ 280.92102 149.9
[M+H-H2O]+ 224.95512 146.9
[M+HCOO]- 286.95606 165.1
[M+CH3COO]- 300.97171 186.7
[M+Na-2H]- 262.93253 154.0
[M]+ 241.95731 166.8
[M]- 241.95841 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