CID 3021406

5-(hydroxymethyl)furan-2-carbonitrile

Structural Information

Molecular Formula
C6H5NO2
SMILES
C1=C(OC(=C1)C#N)CO
InChI
InChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2
InChIKey
XAOLIZQQNMUXQB-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)furan-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

123.03203 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.03931 120.8
[M+Na]+ 146.02125 131.9
[M-H]- 122.02475 123.8
[M+NH4]+ 141.06585 140.8
[M+K]+ 161.99519 130.7
[M+H-H2O]+ 106.02929 109.3
[M+HCOO]- 168.03023 141.5
[M+CH3COO]- 182.04588 179.8
[M+Na-2H]- 144.00670 127.9
[M]+ 123.03148 117.1
[M]- 123.03258 117.1
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

patents stripe