CID 804459

5-amino-2-cyclohexylisoindole-1,3-dione

Structural Information

Molecular Formula
C14H16N2O2
SMILES
C1CCC(CC1)N2C(=O)C3=C(C2=O)C=C(C=C3)N
InChI
InChI=1S/C14H16N2O2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h6-8,10H,1-5,15H2
InChIKey
VZUVOYFTHDDTLB-UHFFFAOYSA-N
Compound name
5-amino-2-cyclohexylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

244.12119 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 154.7
[M+Na]+ 267.110408 161.9
[M-H]- 243.113914 160.3
[M+NH4]+ 262.155013 173.1
[M+K]+ 283.084348 157.5
[M+H-H2O]+ 227.118450 147.4
[M+HCOO]- 289.119391 173.8
[M+CH3COO]- 303.135041 195.0
[M+Na-2H]- 265.095856 155.9
[M]+ 244.12064142 149.5
[M]- 244.12173858 149.5
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