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

12
Patents

220.04628 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.053556 145.9
[M+Na]+ 243.035498 153.6
[M-H]- 219.039004 151.4
[M+NH4]+ 238.080103 166.4
[M+K]+ 259.009438 144.7
[M+H-H2O]+ 203.043540 146.0
[M+HCOO]- 265.044481 163.1
[M+CH3COO]- 279.060131 184.9
[M+Na-2H]- 241.020946 152.8
[M]+ 220.04573142 162.2
[M]- 220.04682858 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