CID 3333144

2-butyl-5-methylfuran

Structural Information

Molecular Formula
C9H14O
SMILES
CCCCC1=CC=C(O1)C
InChI
InChI=1S/C9H14O/c1-3-4-5-9-7-6-8(2)10-9/h6-7H,3-5H2,1-2H3
InChIKey
CURSSBZSRIIIGX-UHFFFAOYSA-N
Compound name
2-butyl-5-methylfuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

138.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 128.7
[M+Na]+ 161.09368 137.1
[M-H]- 137.09718 133.1
[M+NH4]+ 156.13828 151.4
[M+K]+ 177.06762 136.9
[M+H-H2O]+ 121.10172 123.9
[M+HCOO]- 183.10266 153.3
[M+CH3COO]- 197.11831 174.6
[M+Na-2H]- 159.07913 135.0
[M]+ 138.10391 131.8
[M]- 138.10501 131.8
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