CID 357739

(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid butyl ester

Structural Information

Molecular Formula
C14H15NO4
SMILES
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H15NO4/c1-2-3-8-19-12(16)9-15-13(17)10-6-4-5-7-11(10)14(15)18/h4-7H,2-3,8-9H2,1H3
InChIKey
DDCPIBTYPYGETI-UHFFFAOYSA-N
Compound name
butyl 2-(1,3-dioxoisoindol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

261.1001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 157.4
[M+Na]+ 284.08932 166.0
[M-H]- 260.09282 160.7
[M+NH4]+ 279.13392 175.9
[M+K]+ 300.06326 163.3
[M+H-H2O]+ 244.09736 150.9
[M+HCOO]- 306.09830 178.6
[M+CH3COO]- 320.11395 196.1
[M+Na-2H]- 282.07477 159.6
[M]+ 261.09955 161.8
[M]- 261.10065 161.8
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

patents stripe