CID 30612

21395-07-3

Structural Information

Molecular Formula
C12H16BrClO
SMILES
CCC(C)OC(CBr)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3
InChIKey
UTCJQORVQSCRJO-UHFFFAOYSA-N
Compound name
1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.00732 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01460 157.3
[M+Na]+ 312.99654 168.1
[M-H]- 289.00004 163.1
[M+NH4]+ 308.04114 177.6
[M+K]+ 328.97048 155.6
[M+H-H2O]+ 273.00458 157.9
[M+HCOO]- 335.00552 172.3
[M+CH3COO]- 349.02117 198.4
[M+Na-2H]- 310.98199 161.4
[M]+ 290.00677 179.1
[M]- 290.00787 179.1
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

No patent data available for this compound.