CID 5356458

4-(5-nitro-2-furyl)-3-butene-2-one

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC(=O)/C=C/C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h2-5H,1H3/b3-2+
InChIKey
AYSGEAZAKMPTSE-NSCUHMNNSA-N
Compound name
(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

181.0375 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 136.6
[M+Na]+ 204.02672 144.4
[M-H]- 180.03022 141.3
[M+NH4]+ 199.07132 156.2
[M+K]+ 220.00066 140.2
[M+H-H2O]+ 164.03476 136.1
[M+HCOO]- 226.03570 162.3
[M+CH3COO]- 240.05135 172.9
[M+Na-2H]- 202.01217 143.3
[M]+ 181.03695 137.3
[M]- 181.03805 137.3
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