CID 561824

(((1,3-dibromopropan-2-yl)oxy)methyl)benzene

Structural Information

Molecular Formula
C10H12Br2O
SMILES
C1=CC=C(C=C1)COC(CBr)CBr
InChI
InChI=1S/C10H12Br2O/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
HVELAOQZAFXLRD-UHFFFAOYSA-N
Compound name
1,3-dibromopropan-2-yloxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

305.92548 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.93276 147.0
[M+Na]+ 328.91470 156.3
[M-H]- 304.91820 153.3
[M+NH4]+ 323.95930 165.7
[M+K]+ 344.88864 141.3
[M+H-H2O]+ 288.92274 154.9
[M+HCOO]- 350.92368 162.7
[M+CH3COO]- 364.93933 204.4
[M+Na-2H]- 326.90015 153.9
[M]+ 305.92493 181.7
[M]- 305.92603 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe