CID 13587

3-methylfuran

Structural Information

Molecular Formula
C5H6O
SMILES
CC1=COC=C1
InChI
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
InChIKey
KJRRQXYWFQKJIP-UHFFFAOYSA-N
Compound name
3-methylfuran
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

12515
Patents

82.04186 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.049136 110.1
[M+Na]+ 105.03108 119.3
[M-H]- 81.034584 114.9
[M+NH4]+ 100.07568 134.7
[M+K]+ 121.00502 120.3
[M+H-H2O]+ 65.039120 105.9
[M+HCOO]- 127.04006 136.1
[M+CH3COO]- 141.05571 161.4
[M+Na-2H]- 103.01653 119.4
[M]+ 82.041311 111.4
[M]- 82.042409 111.4
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

No patent data available for this compound.