CID 21933424

1631179-23-1

Structural Information

Molecular Formula
C12H11NO4
SMILES
CC(C)C(=O)ON1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H11NO4/c1-7(2)12(16)17-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3
InChIKey
RHRVSKAAIXMYLC-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

233.0688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 147.8
[M+Na]+ 256.05802 157.1
[M-H]- 232.06152 151.7
[M+NH4]+ 251.10262 167.5
[M+K]+ 272.03196 155.4
[M+H-H2O]+ 216.06606 142.0
[M+HCOO]- 278.06700 168.7
[M+CH3COO]- 292.08265 191.0
[M+Na-2H]- 254.04347 150.0
[M]+ 233.06825 151.0
[M]- 233.06935 151.0
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