CID 5356458

3-buten-2-one, 4-(5-nitro-2-furanyl)-

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]+ 182.044776 136.6
[M+Na]+ 204.026718 144.4
[M-H]- 180.030224 141.3
[M+NH4]+ 199.071323 156.2
[M+K]+ 220.000658 140.2
[M+H-H2O]+ 164.034760 136.1
[M+HCOO]- 226.035701 162.3
[M+CH3COO]- 240.051351 172.9
[M+Na-2H]- 202.012166 143.3
[M]+ 181.03695142 137.3
[M]- 181.03804858 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