CID 91386

Propionic acid, 5-nitro-2-furfuryl ester

Structural Information

Molecular Formula
C8H9NO5
SMILES
CCC(=O)OCC1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO5/c1-2-8(10)13-5-6-3-4-7(14-6)9(11)12/h3-4H,2,5H2,1H3
InChIKey
PRGGTHPPVOPHHG-UHFFFAOYSA-N
Compound name
(5-nitrofuran-2-yl)methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

199.04807 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.05535 140.6
[M+Na]+ 222.03729 147.9
[M-H]- 198.04079 145.2
[M+NH4]+ 217.08189 159.4
[M+K]+ 238.01123 144.8
[M+H-H2O]+ 182.04533 139.7
[M+HCOO]- 244.04627 166.2
[M+CH3COO]- 258.06192 176.1
[M+Na-2H]- 220.02274 147.4
[M]+ 199.04752 143.3
[M]- 199.04862 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe