CID 4647305

2-(octyloxy)isoindoline-1,3-dione

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCCCCCCCON1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C16H21NO3/c1-2-3-4-5-6-9-12-20-17-15(18)13-10-7-8-11-14(13)16(17)19/h7-8,10-11H,2-6,9,12H2,1H3
InChIKey
UZPJFZYFAYECOK-UHFFFAOYSA-N
Compound name
2-octoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

275.15213 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 164.9
[M+Na]+ 298.14135 172.7
[M-H]- 274.14485 167.6
[M+NH4]+ 293.18595 183.0
[M+K]+ 314.11529 168.9
[M+H-H2O]+ 258.14939 157.8
[M+HCOO]- 320.15033 186.0
[M+CH3COO]- 334.16598 200.6
[M+Na-2H]- 296.12680 167.0
[M]+ 275.15158 169.9
[M]- 275.15268 169.9
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