CID 165979078

1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl 2-(4-cyanophenyl)acetate

Structural Information

Molecular Formula
C17H10N2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)OC(=O)CC3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H10N2O4/c18-10-12-7-5-11(6-8-12)9-15(20)23-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9H2
InChIKey
INQBXMFADGXMLM-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 2-(4-cyanophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.06406 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07134 172.0
[M+Na]+ 329.05328 183.6
[M-H]- 305.05678 177.1
[M+NH4]+ 324.09788 186.2
[M+K]+ 345.02722 176.8
[M+H-H2O]+ 289.06132 157.5
[M+HCOO]- 351.06226 189.7
[M+CH3COO]- 365.07791 213.4
[M+Na-2H]- 327.03873 173.3
[M]+ 306.06351 169.3
[M]- 306.06461 169.3
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

No patent data available for this compound.