CID 30560

(2-bromo-1-butoxyethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0463 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05358 153.2
[M+Na]+ 279.03552 162.3
[M-H]- 255.03902 158.7
[M+NH4]+ 274.08012 173.7
[M+K]+ 295.00946 151.6
[M+H-H2O]+ 239.04356 152.8
[M+HCOO]- 301.04450 173.5
[M+CH3COO]- 315.06015 193.1
[M+Na-2H]- 277.02097 159.4
[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.