CID 17230

5-nitrofurfuryl alcohol

Structural Information

Molecular Formula
C5H5NO4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])CO
InChI
InChI=1S/C5H5NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2
InChIKey
NDSTUUPEXNCUNW-UHFFFAOYSA-N
Compound name
(5-nitrofuran-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

143.02185 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.02913 123.8
[M+Na]+ 166.01107 132.0
[M-H]- 142.01457 127.4
[M+NH4]+ 161.05567 144.3
[M+K]+ 181.98501 128.3
[M+H-H2O]+ 126.01911 123.7
[M+HCOO]- 188.02005 149.5
[M+CH3COO]- 202.03570 163.0
[M+Na-2H]- 163.99652 132.9
[M]+ 143.02130 123.7
[M]- 143.02240 123.7
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