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]+ 340.11798 178.2
[M+Na]+ 362.09992 185.0
[M-H]- 338.10342 189.0
[M+NH4]+ 357.14452 193.0
[M+K]+ 378.07386 177.8
[M+H-H2O]+ 322.10796 175.6
[M+HCOO]- 384.10890 199.8
[M+CH3COO]- 398.12455 203.8
[M+Na-2H]- 360.08537 181.0
[M]+ 339.11015 176.6
[M]- 339.11125 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.