CID 280591

84501-73-5

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
CC1=C(C=C(C=C1)NCN2C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C16H13ClN2O2/c1-10-6-7-11(8-14(10)17)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3
InChIKey
YRLWTVJREYZUKS-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-methylanilino)methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

0
Patents

300.06656 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 167.7
[M+Na]+ 323.05578 178.7
[M-H]- 299.05928 174.8
[M+NH4]+ 318.10038 185.5
[M+K]+ 339.02972 172.0
[M+H-H2O]+ 283.06382 160.6
[M+HCOO]- 345.06476 186.4
[M+CH3COO]- 359.08041 205.4
[M+Na-2H]- 321.04123 170.4
[M]+ 300.06601 171.0
[M]- 300.06711 171.0
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

No patent data available for this compound.