CID 389360

Nsc685405

Structural Information

Molecular Formula
C18H18BrNO4
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)NCC2=C(C(=O)C=CC2=O)Br
InChI
InChI=1S/C18H18BrNO4/c1-18(2,3)24-17(23)11-4-6-12(7-5-11)20-10-13-14(21)8-9-15(22)16(13)19/h4-9,20H,10H2,1-3H3
InChIKey
IKXATUBKZNLNKH-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

391.04193 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04921 181.4
[M+Na]+ 414.03115 191.0
[M-H]- 390.03465 190.4
[M+NH4]+ 409.07575 196.4
[M+K]+ 430.00509 179.6
[M+H-H2O]+ 374.03919 179.4
[M+HCOO]- 436.04013 200.0
[M+CH3COO]- 450.05578 217.9
[M+Na-2H]- 412.01660 184.6
[M]+ 391.04138 201.8
[M]- 391.04248 201.8
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