CID 6477445

Nsc664016

Structural Information

Molecular Formula
C21H19NO5
SMILES
CCOC(=O)C1=C(C(/C(=C\C2=CC=CC3=C2N=CC=C3)/C1=O)C(=O)OC)C
InChI
InChI=1S/C21H19NO5/c1-4-27-21(25)17-12(2)16(20(24)26-3)15(19(17)23)11-14-8-5-7-13-9-6-10-22-18(13)14/h5-11,16H,4H2,1-3H3/b15-11+
InChIKey
ZTPYJOXNVLBGPP-RVDMUPIBSA-N
Compound name
1-O-ethyl 3-O-methyl (4E)-2-methyl-5-oxo-4-(quinolin-8-ylmethylidene)cyclopentene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1263 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13358 185.1
[M+Na]+ 388.11552 193.4
[M-H]- 364.11902 191.9
[M+NH4]+ 383.16012 199.1
[M+K]+ 404.08946 189.4
[M+H-H2O]+ 348.12356 177.1
[M+HCOO]- 410.12450 204.5
[M+CH3COO]- 424.14015 216.5
[M+Na-2H]- 386.10097 183.4
[M]+ 365.12575 190.0
[M]- 365.12685 190.0
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.