CID 2779820

Methyl 5-formyl-2-methylfuran-3-carboxylate

Structural Information

Molecular Formula
C8H8O4
SMILES
CC1=C(C=C(O1)C=O)C(=O)OC
InChI
InChI=1S/C8H8O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3-4H,1-2H3
InChIKey
WINMHOHYPKKTEM-UHFFFAOYSA-N
Compound name
methyl 5-formyl-2-methylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

168.04225 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 130.0
[M+Na]+ 191.031468 139.9
[M-H]- 167.034974 135.2
[M+NH4]+ 186.076073 151.4
[M+K]+ 207.005408 140.7
[M+H-H2O]+ 151.039510 125.4
[M+HCOO]- 213.040451 155.0
[M+CH3COO]- 227.056101 177.2
[M+Na-2H]- 189.016916 135.2
[M]+ 168.04170142 135.3
[M]- 168.04279858 135.3
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