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

9
Patents

180.01498 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02226 133.4
[M+Na]+ 203.00420 143.9
[M-H]- 179.00770 136.5
[M+NH4]+ 198.04880 157.1
[M+K]+ 218.97814 134.7
[M+H-H2O]+ 163.01224 134.2
[M+HCOO]- 225.01318 153.9
[M+CH3COO]- 239.02883 180.9
[M+Na-2H]- 200.98965 140.3
[M]+ 180.01443 153.7
[M]- 180.01553 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