CID 385375

Nsc676537

Structural Information

Molecular Formula
C15H13NO4
SMILES
COC(=O)C1=CC=C(C=C1)NCC2=CC(=O)C=CC2=O
InChI
InChI=1S/C15H13NO4/c1-20-15(19)10-2-4-12(5-3-10)16-9-11-8-13(17)6-7-14(11)18/h2-8,16H,9H2,1H3
InChIKey
UABVIHGPHXDZKO-UHFFFAOYSA-N
Compound name
methyl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

271.08447 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 158.4
[M+Na]+ 294.07369 165.7
[M-H]- 270.07719 165.4
[M+NH4]+ 289.11829 174.2
[M+K]+ 310.04763 163.0
[M+H-H2O]+ 254.08173 150.6
[M+HCOO]- 316.08267 182.4
[M+CH3COO]- 330.09832 199.9
[M+Na-2H]- 292.05914 162.1
[M]+ 271.08392 159.8
[M]- 271.08502 159.8
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.