CID 227606

5-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)pentanenitrile

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCC#N
InChI
InChI=1S/C13H12N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,9H2
InChIKey
FDCZUDLRWMQRDZ-UHFFFAOYSA-N
Compound name
5-(1,3-dioxoisoindol-2-yl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

228.08987 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 150.1
[M+Na]+ 251.079088 161.5
[M-H]- 227.082594 152.7
[M+NH4]+ 246.123693 168.0
[M+K]+ 267.053028 155.8
[M+H-H2O]+ 211.087130 137.0
[M+HCOO]- 273.088071 168.5
[M+CH3COO]- 287.103721 202.0
[M+Na-2H]- 249.064536 153.6
[M]+ 228.08932142 147.2
[M]- 228.09041858 147.2
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