CID 165728433

1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl 2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)acetate

Structural Information

Molecular Formula
C21H20N2O6
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=O)ON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C21H20N2O6/c1-21(2,3)28-20(27)22-14-10-8-13(9-11-14)12-17(24)29-23-18(25)15-6-4-5-7-16(15)19(23)26/h4-11H,12H2,1-3H3,(H,22,27)
InChIKey
SMSXPXJQXSUYQM-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.13214 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.139416 191.6
[M+Na]+ 419.121358 198.0
[M-H]- 395.124864 198.2
[M+NH4]+ 414.165963 203.7
[M+K]+ 435.095298 195.7
[M+H-H2O]+ 379.129400 183.6
[M+HCOO]- 441.130341 210.5
[M+CH3COO]- 455.145991 222.4
[M+Na-2H]- 417.106806 192.9
[M]+ 396.13159142 196.3
[M]- 396.13268858 196.3
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.