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

4
Patents

199.04807 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.055346 140.6
[M+Na]+ 222.037288 147.9
[M-H]- 198.040794 145.2
[M+NH4]+ 217.081893 159.4
[M+K]+ 238.011228 144.8
[M+H-H2O]+ 182.045330 139.7
[M+HCOO]- 244.046271 166.2
[M+CH3COO]- 258.061921 176.1
[M+Na-2H]- 220.022736 147.4
[M]+ 199.04752142 143.3
[M]- 199.04861858 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