CID 5272061

Chembl118823

Structural Information

Molecular Formula
C21H32NO5P
SMILES
CCCCCCCCCP(=O)(OCC)OCCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C21H32NO5P/c1-3-5-6-7-8-9-12-17-28(25,26-4-2)27-16-15-22-20(23)18-13-10-11-14-19(18)21(22)24/h10-11,13-14H,3-9,12,15-17H2,1-2H3
InChIKey
HDPSGQGNMQXEQG-UHFFFAOYSA-N
Compound name
2-[2-[ethoxy(nonyl)phosphoryl]oxyethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.2018 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.20908 202.9
[M+Na]+ 432.19102 207.7
[M-H]- 408.19452 203.5
[M+NH4]+ 427.23562 215.6
[M+K]+ 448.16496 204.2
[M+H-H2O]+ 392.19906 192.7
[M+HCOO]- 454.20000 226.0
[M+CH3COO]- 468.21565 226.2
[M+Na-2H]- 430.17647 200.3
[M]+ 409.20125 212.3
[M]- 409.20235 212.3
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

No patent data available for this compound.