CID 54691205

4-hydroxy-3-[1-(3-nitrophenyl)propyl]-5,5-dipropyl-furan-2-one

Structural Information

Molecular Formula
C19H25NO5
SMILES
CCCC1(C(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)[N+](=O)[O-])O)CCC
InChI
InChI=1S/C19H25NO5/c1-4-10-19(11-5-2)17(21)16(18(22)25-19)15(6-3)13-8-7-9-14(12-13)20(23)24/h7-9,12,15,21H,4-6,10-11H2,1-3H3
InChIKey
HGZSWWMQCRNGGZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(3-nitrophenyl)propyl]-5,5-dipropylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.17328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.18056 183.5
[M+Na]+ 370.16250 189.1
[M-H]- 346.16600 189.6
[M+NH4]+ 365.20710 197.9
[M+K]+ 386.13644 182.7
[M+H-H2O]+ 330.17054 182.0
[M+HCOO]- 392.17148 203.8
[M+CH3COO]- 406.18713 206.3
[M+Na-2H]- 368.14795 185.4
[M]+ 347.17273 186.0
[M]- 347.17383 186.0
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

No patent data available for this compound.