CID 12613777

1-bromo-3-(propan-2-yloxy)propane

Structural Information

Molecular Formula
C6H13BrO
SMILES
CC(C)OCCCBr
InChI
InChI=1S/C6H13BrO/c1-6(2)8-5-3-4-7/h6H,3-5H2,1-2H3
InChIKey
UDWJTIKGRKGQRF-UHFFFAOYSA-N
Compound name
1-bromo-3-propan-2-yloxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.01498 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.022256 133.4
[M+Na]+ 203.004198 143.9
[M-H]- 179.007704 136.5
[M+NH4]+ 198.048803 157.1
[M+K]+ 218.978138 134.7
[M+H-H2O]+ 163.012240 134.2
[M+HCOO]- 225.013181 153.9
[M+CH3COO]- 239.028831 180.9
[M+Na-2H]- 200.989646 140.3
[M]+ 180.01443142 153.7
[M]- 180.01552858 153.7
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