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

41
Patents

261.1001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.107376 157.4
[M+Na]+ 284.089318 166.0
[M-H]- 260.092824 160.7
[M+NH4]+ 279.133923 175.9
[M+K]+ 300.063258 163.3
[M+H-H2O]+ 244.097360 150.9
[M+HCOO]- 306.098301 178.6
[M+CH3COO]- 320.113951 196.1
[M+Na-2H]- 282.074766 159.6
[M]+ 261.09955142 161.8
[M]- 261.10064858 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