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

11
Patents

220.04628 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.053556 142.7
[M+Na]+ 243.035498 152.2
[M-H]- 219.039004 149.1
[M+NH4]+ 238.080103 165.6
[M+K]+ 259.009438 143.6
[M+H-H2O]+ 203.043540 144.1
[M+HCOO]- 265.044481 160.0
[M+CH3COO]- 279.060131 185.5
[M+Na-2H]- 241.020946 150.3
[M]+ 220.04573142 159.9
[M]- 220.04682858 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