CID 54686210

Nsc669378

Structural Information

Molecular Formula
C18H19NO6
SMILES
CCOC(=O)C1=C(C(=O)NC(=C(C1)C2=CC=CC=C2)C(=O)OCC)O
InChI
InChI=1S/C18H19NO6/c1-3-24-17(22)13-10-12(11-8-6-5-7-9-11)14(18(23)25-4-2)19-16(21)15(13)20/h5-9,20H,3-4,10H2,1-2H3,(H,19,21)
InChIKey
KNTPMLZBUYNDTF-UHFFFAOYSA-N
Compound name
diethyl 6-hydroxy-7-oxo-3-phenyl-1,4-dihydroazepine-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.12125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12853 174.6
[M+Na]+ 368.11047 179.2
[M-H]- 344.11397 178.7
[M+NH4]+ 363.15507 184.4
[M+K]+ 384.08441 182.3
[M+H-H2O]+ 328.11851 167.1
[M+HCOO]- 390.11945 191.2
[M+CH3COO]- 404.13510 207.9
[M+Na-2H]- 366.09592 173.9
[M]+ 345.12070 174.0
[M]- 345.12180 174.0
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.