CID 82048464

2-(2-isocyanatoethyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCN=C=O
InChI
InChI=1S/C11H8N2O3/c14-7-12-5-6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2
InChIKey
MFPVRHMGYPPXOA-UHFFFAOYSA-N
Compound name
2-(2-isocyanatoethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

216.0535 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 142.3
[M+Na]+ 239.042718 152.5
[M-H]- 215.046224 147.4
[M+NH4]+ 234.087323 163.1
[M+K]+ 255.016658 149.6
[M+H-H2O]+ 199.050760 135.7
[M+HCOO]- 261.051701 168.1
[M+CH3COO]- 275.067351 190.7
[M+Na-2H]- 237.028166 148.2
[M]+ 216.05295142 145.3
[M]- 216.05404858 145.3
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