CID 12735590

2-methylfuran-3-carbaldehyde

Structural Information

Molecular Formula
C6H6O2
SMILES
CC1=C(C=CO1)C=O
InChI
InChI=1S/C6H6O2/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKey
WBFUBNWKSDINIX-UHFFFAOYSA-N
Compound name
2-methylfuran-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

509
Patents

110.03678 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 116.1
[M+Na]+ 133.02600 126.0
[M-H]- 109.02950 121.1
[M+NH4]+ 128.07060 139.8
[M+K]+ 148.99994 126.5
[M+H-H2O]+ 93.034040 111.9
[M+HCOO]- 155.03498 142.2
[M+CH3COO]- 169.05063 166.5
[M+Na-2H]- 131.01145 124.2
[M]+ 110.03623 118.8
[M]- 110.03733 118.8
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