CID 352169

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

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCC#N
InChI
InChI=1S/C11H8N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,7H2
InChIKey
LOOWMCWVRNEZLZ-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

47
Patents

200.05858 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 142.1
[M+Na]+ 223.04780 154.3
[M-H]- 199.05130 145.0
[M+NH4]+ 218.09240 161.0
[M+K]+ 239.02174 149.0
[M+H-H2O]+ 183.05584 129.3
[M+HCOO]- 245.05678 161.1
[M+CH3COO]- 259.07243 196.6
[M+Na-2H]- 221.03325 146.5
[M]+ 200.05803 138.6
[M]- 200.05913 138.6
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