CID 303595

39739-03-2

Structural Information

Molecular Formula
C13H13NO4
SMILES
COC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-3,5-6H,4,7-8H2,1H3
InChIKey
XZGSPVJYILSEIY-UHFFFAOYSA-N
Compound name
methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.08446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 152.7
[M+Na]+ 270.07368 161.8
[M-H]- 246.07718 156.2
[M+NH4]+ 265.11828 171.8
[M+K]+ 286.04762 159.3
[M+H-H2O]+ 230.08172 146.4
[M+HCOO]- 292.08266 174.2
[M+CH3COO]- 306.09831 193.1
[M+Na-2H]- 268.05913 155.5
[M]+ 247.08391 156.8
[M]- 247.08501 156.8
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