CID 73995132

480439-43-8

Structural Information

Molecular Formula
C12H17BrO2
SMILES
CCOC(C)(C1=CC(=CC=C1)Br)OCC
InChI
InChI=1S/C12H17BrO2/c1-4-14-12(3,15-5-2)10-7-6-8-11(13)9-10/h6-9H,4-5H2,1-3H3
InChIKey
XKQAVDMOLWVSRW-UHFFFAOYSA-N
Compound name
1-bromo-3-(1,1-diethoxyethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0412 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04848 155.5
[M+Na]+ 295.03042 166.1
[M-H]- 271.03392 161.6
[M+NH4]+ 290.07502 175.9
[M+K]+ 311.00436 155.8
[M+H-H2O]+ 255.03846 155.6
[M+HCOO]- 317.03940 175.5
[M+CH3COO]- 331.05505 195.6
[M+Na-2H]- 293.01587 162.9
[M]+ 272.04065 177.6
[M]- 272.04175 177.6
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.