CID 30561

21269-99-8

Structural Information

Molecular Formula
C12H17BrO
SMILES
CCC(C)OC(CBr)C1=CC=CC=C1
InChI
InChI=1S/C12H17BrO/c1-3-10(2)14-12(9-13)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKey
GSTYZNBELHTTJX-UHFFFAOYSA-N
Compound name
(2-bromo-1-butan-2-yloxyethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0463 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05358 153.8
[M+Na]+ 279.03552 162.7
[M-H]- 255.03902 159.4
[M+NH4]+ 274.08012 174.3
[M+K]+ 295.00946 152.3
[M+H-H2O]+ 239.04356 153.5
[M+HCOO]- 301.04450 173.1
[M+CH3COO]- 315.06015 193.9
[M+Na-2H]- 277.02097 158.8
[M]+ 256.04575 173.4
[M]- 256.04685 173.4
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.