CID 789654

84379-72-6

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC(C)(C)C(=O)ON1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO4/c1-13(2,3)12(17)18-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3
InChIKey
BNNGSUIJCMXEQS-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

247.08446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.0
[M+Na]+ 270.07368 162.6
[M-H]- 246.07718 156.9
[M+NH4]+ 265.11828 172.4
[M+K]+ 286.04762 160.7
[M+H-H2O]+ 230.08172 147.7
[M+HCOO]- 292.08266 173.0
[M+CH3COO]- 306.09831 192.8
[M+Na-2H]- 268.05913 156.9
[M]+ 247.08391 156.6
[M]- 247.08501 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe