CID 386492

Nsc678636

Structural Information

Molecular Formula
C21H17NO4
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)NCC3=CC(=O)C=CC3=O
InChI
InChI=1S/C21H17NO4/c23-19-10-11-20(24)17(12-19)13-22-18-8-6-16(7-9-18)21(25)26-14-15-4-2-1-3-5-15/h1-12,22H,13-14H2
InChIKey
PNLOECMIUPAFEZ-UHFFFAOYSA-N
Compound name
benzyl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

347.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12303 180.7
[M+Na]+ 370.10497 186.5
[M-H]- 346.10847 190.1
[M+NH4]+ 365.14957 192.6
[M+K]+ 386.07891 181.9
[M+H-H2O]+ 330.11301 170.7
[M+HCOO]- 392.11395 203.8
[M+CH3COO]- 406.12960 214.0
[M+Na-2H]- 368.09042 183.6
[M]+ 347.11520 181.3
[M]- 347.11630 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.