CID 12432266

Methyl 3-(cyanomethyl)furan-2-carboxylate

Structural Information

Molecular Formula
C8H7NO3
SMILES
COC(=O)C1=C(C=CO1)CC#N
InChI
InChI=1S/C8H7NO3/c1-11-8(10)7-6(2-4-9)3-5-12-7/h3,5H,2H2,1H3
InChIKey
QZJOKHJSPKCZRL-UHFFFAOYSA-N
Compound name
methyl 3-(cyanomethyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.04259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 131.4
[M+Na]+ 188.03181 142.2
[M-H]- 164.03531 135.5
[M+NH4]+ 183.07641 150.5
[M+K]+ 204.00575 141.6
[M+H-H2O]+ 148.03985 119.4
[M+HCOO]- 210.04079 152.3
[M+CH3COO]- 224.05644 188.8
[M+Na-2H]- 186.01726 136.8
[M]+ 165.04204 130.1
[M]- 165.04314 130.1
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

No patent data available for this compound.