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]+ 314.138676 171.9
[M+Na]+ 336.120618 178.4
[M-H]- 312.124124 178.7
[M+NH4]+ 331.165223 186.2
[M+K]+ 352.094558 175.6
[M+H-H2O]+ 296.128660 164.2
[M+HCOO]- 358.129601 193.3
[M+CH3COO]- 372.145251 208.6
[M+Na-2H]- 334.106066 175.0
[M]+ 313.13085142 173.8
[M]- 313.13194858 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

patents stripe