CID 334999

67171-70-4

Structural Information

Molecular Formula
C22H19NO4
SMILES
CCOC(=O)C1=CC(=C(C(=O)N=C1C2=CC=CC=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C22H19NO4/c1-3-27-22(25)18-14-17(15-10-6-4-7-11-15)20(26-2)21(24)23-19(18)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3
InChIKey
RKMFVSQWOGBUST-UHFFFAOYSA-N
Compound name
ethyl 6-methoxy-7-oxo-2,5-diphenylazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1314 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13868 184.8
[M+Na]+ 384.12062 191.3
[M-H]- 360.12412 194.5
[M+NH4]+ 379.16522 195.0
[M+K]+ 400.09456 192.6
[M+H-H2O]+ 344.12866 175.9
[M+HCOO]- 406.12960 205.8
[M+CH3COO]- 420.14525 215.7
[M+Na-2H]- 382.10607 186.6
[M]+ 361.13085 186.2
[M]- 361.13195 186.2
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.