CID 79412

5-nitrofurfuryl acetate

Structural Information

Molecular Formula
C7H7NO5
SMILES
CC(=O)OCC1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5/c1-5(9)12-4-6-2-3-7(13-6)8(10)11/h2-3H,4H2,1H3
InChIKey
PCMLAOQXILPCIL-UHFFFAOYSA-N
Compound name
(5-nitrofuran-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

185.03242 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.039696 135.6
[M+Na]+ 208.021638 143.3
[M-H]- 184.025144 140.4
[M+NH4]+ 203.066243 154.9
[M+K]+ 223.995578 140.4
[M+H-H2O]+ 168.029680 134.9
[M+HCOO]- 230.030621 161.5
[M+CH3COO]- 244.046271 173.0
[M+Na-2H]- 206.007086 143.0
[M]+ 185.03187142 137.9
[M]- 185.03296858 137.9
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