CID 386493

Nsc678637

Structural Information

Molecular Formula
C18H19NO4
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)NCC2=CC(=O)C=CC2=O
InChI
InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)12-4-6-14(7-5-12)19-11-13-10-15(20)8-9-16(13)21/h4-10,19H,11H2,1-3H3
InChIKey
VUGKHKLRFNGSCU-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

313.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 171.9
[M+Na]+ 336.12062 178.4
[M-H]- 312.12412 178.7
[M+NH4]+ 331.16522 186.2
[M+K]+ 352.09456 175.6
[M+H-H2O]+ 296.12866 164.2
[M+HCOO]- 358.12960 193.3
[M+CH3COO]- 372.14525 208.6
[M+Na-2H]- 334.10607 175.0
[M]+ 313.13085 173.8
[M]- 313.13195 173.8
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.