CID 57699701

4-(4-bromobutyl)oxane

Structural Information

Molecular Formula
C9H17BrO
SMILES
C1COCCC1CCCCBr
InChI
InChI=1S/C9H17BrO/c10-6-2-1-3-9-4-7-11-8-5-9/h9H,1-8H2
InChIKey
WZJKARAZSGMQEV-UHFFFAOYSA-N
Compound name
4-(4-bromobutyl)oxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.04628 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05356 145.9
[M+Na]+ 243.03550 153.6
[M-H]- 219.03900 151.4
[M+NH4]+ 238.08010 166.4
[M+K]+ 259.00944 144.7
[M+H-H2O]+ 203.04354 146.0
[M+HCOO]- 265.04448 163.1
[M+CH3COO]- 279.06013 184.9
[M+Na-2H]- 241.02095 152.8
[M]+ 220.04573 162.2
[M]- 220.04683 162.2
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