CID 12097

5-methylfurfural

Structural Information

Molecular Formula
C6H6O2
SMILES
CC1=CC=C(O1)C=O
InChI
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChIKey
OUDFNZMQXZILJD-UHFFFAOYSA-N
Compound name
5-methylfuran-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

78
References

7196
Patents

110.03678 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 117.7
[M+Na]+ 133.02600 130.2
[M+NH4]+ 128.07060 126.6
[M+K]+ 148.99994 126.5
[M-H]- 109.02950 120.4
[M+Na-2H]- 131.01145 123.7
[M]+ 110.03623 120.2
[M]- 110.03733 120.2
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