CID 787021

392318-81-9

Structural Information

Molecular Formula
C19H17NO5
SMILES
CC1(CC(=O)C(=CC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C19H17NO5/c1-19(2)10-16(21)15(17(22)11-19)9-14-6-7-18(25-14)12-4-3-5-13(8-12)20(23)24/h3-9H,10-11H2,1-2H3
InChIKey
NKJXNWAALQLSRS-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.117976 178.2
[M+Na]+ 362.099918 185.0
[M-H]- 338.103424 189.0
[M+NH4]+ 357.144523 193.0
[M+K]+ 378.073858 177.8
[M+H-H2O]+ 322.107960 175.6
[M+HCOO]- 384.108901 199.8
[M+CH3COO]- 398.124551 203.8
[M+Na-2H]- 360.085366 181.0
[M]+ 339.11015142 176.6
[M]- 339.11124858 176.6
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.