CID 3528570

2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane

Structural Information

Molecular Formula
C9H17BrO2
SMILES
CC1(COC(OC1)CCCBr)C
InChI
InChI=1S/C9H17BrO2/c1-9(2)6-11-8(12-7-9)4-3-5-10/h8H,3-7H2,1-2H3
InChIKey
XRPHKETWWXGCAT-UHFFFAOYSA-N
Compound name
2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

236.04118 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.048456 146.3
[M+Na]+ 259.030398 155.6
[M-H]- 235.033904 153.2
[M+NH4]+ 254.075003 167.2
[M+K]+ 275.004338 148.4
[M+H-H2O]+ 219.038440 147.4
[M+HCOO]- 281.039381 162.8
[M+CH3COO]- 295.055031 187.5
[M+Na-2H]- 257.015846 154.7
[M]+ 236.04063142 165.4
[M]- 236.04172858 165.4
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