CID 68857318

1-bromo-3-(2,2-diethoxyethyl)benzene

Structural Information

Molecular Formula
C12H17BrO2
SMILES
CCOC(CC1=CC(=CC=C1)Br)OCC
InChI
InChI=1S/C12H17BrO2/c1-3-14-12(15-4-2)9-10-6-5-7-11(13)8-10/h5-8,12H,3-4,9H2,1-2H3
InChIKey
WJHTWMDUJGNNHX-UHFFFAOYSA-N
Compound name
1-bromo-3-(2,2-diethoxyethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

272.0412 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04848 155.3
[M+Na]+ 295.03042 165.1
[M-H]- 271.03392 161.1
[M+NH4]+ 290.07502 175.4
[M+K]+ 311.00436 154.8
[M+H-H2O]+ 255.03846 154.7
[M+HCOO]- 317.03940 175.7
[M+CH3COO]- 331.05505 196.0
[M+Na-2H]- 293.01587 160.7
[M]+ 272.04065 177.1
[M]- 272.04175 177.1
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