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]+ 397.13942 191.6
[M+Na]+ 419.12136 198.0
[M-H]- 395.12486 198.2
[M+NH4]+ 414.16596 203.7
[M+K]+ 435.09530 195.7
[M+H-H2O]+ 379.12940 183.6
[M+HCOO]- 441.13034 210.5
[M+CH3COO]- 455.14599 222.4
[M+Na-2H]- 417.10681 192.9
[M]+ 396.13159 196.3
[M]- 396.13269 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.