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 133.1
[M+Na]+ 188.03181 143.6
[M+NH4]+ 183.07641 137.1
[M+K]+ 204.00575 137.7
[M-H]- 164.03531 127.3
[M+Na-2H]- 186.01726 135.1
[M]+ 165.04204 131.9
[M]- 165.04314 131.9
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.