CID 57699712

4-(2-bromoethyl)-2,2-dimethyloxane

Structural Information

Molecular Formula
C9H17BrO
SMILES
CC1(CC(CCO1)CCBr)C
InChI
InChI=1S/C9H17BrO/c1-9(2)7-8(3-5-10)4-6-11-9/h8H,3-7H2,1-2H3
InChIKey
NTPTZPGXPVRHNC-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)-2,2-dimethyloxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.04628 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05356 142.7
[M+Na]+ 243.03550 152.2
[M-H]- 219.03900 149.1
[M+NH4]+ 238.08010 165.6
[M+K]+ 259.00944 143.6
[M+H-H2O]+ 203.04354 144.1
[M+HCOO]- 265.04448 160.0
[M+CH3COO]- 279.06013 185.5
[M+Na-2H]- 241.02095 150.3
[M]+ 220.04573 159.9
[M]- 220.04683 159.9
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