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
2
Annotation Hits

0
References

70
Patents

123.03203 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.039306 120.8
[M+Na]+ 146.021248 131.9
[M-H]- 122.024754 123.8
[M+NH4]+ 141.065853 140.8
[M+K]+ 161.995188 130.7
[M+H-H2O]+ 106.029290 109.3
[M+HCOO]- 168.030231 141.5
[M+CH3COO]- 182.045881 179.8
[M+Na-2H]- 144.006696 127.9
[M]+ 123.03148142 117.1
[M]- 123.03257858 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