CID 24212573

853313-01-6

Structural Information

Molecular Formula
C23H21N3O4
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C23H21N3O4/c1-13-16(12-24)21(22-17(25-13)10-23(2,3)11-18(22)27)20-8-7-19(30-20)14-5-4-6-15(9-14)26(28)29/h4-9,21,25H,10-11H2,1-3H3
InChIKey
OGMHHIOVJOBDGX-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1532 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16048 203.9
[M+Na]+ 426.14242 213.5
[M-H]- 402.14592 210.3
[M+NH4]+ 421.18702 213.6
[M+K]+ 442.11636 201.1
[M+H-H2O]+ 386.15046 192.6
[M+HCOO]- 448.15140 216.6
[M+CH3COO]- 462.16705 226.1
[M+Na-2H]- 424.12787 204.3
[M]+ 403.15265 196.4
[M]- 403.15375 196.4
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.