CID 12266

2,5-dimethylfuran

Structural Information

Molecular Formula
C6H8O
SMILES
CC1=CC=C(O1)C
InChI
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
InChIKey
GSNUFIFRDBKVIE-UHFFFAOYSA-N
Compound name
2,5-dimethylfuran
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

107
References

13423
Patents

96.05752 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 114.2
[M+Na]+ 119.04674 123.9
[M-H]- 95.050244 119.2
[M+NH4]+ 114.09134 138.6
[M+K]+ 135.02068 124.5
[M+H-H2O]+ 79.054780 110.1
[M+HCOO]- 141.05572 139.8
[M+CH3COO]- 155.07137 165.5
[M+Na-2H]- 117.03219 122.3
[M]+ 96.056971 116.2
[M]- 96.058069 116.2
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