CID 5272058

Chembl333999

Structural Information

Molecular Formula
C16H22NO5P
SMILES
CCCCP(=O)(OCC)OCCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C16H22NO5P/c1-3-5-12-23(20,21-4-2)22-11-10-17-15(18)13-8-6-7-9-14(13)16(17)19/h6-9H,3-5,10-12H2,1-2H3
InChIKey
KBYFBJGWMSREFL-UHFFFAOYSA-N
Compound name
2-[2-[butyl(ethoxy)phosphoryl]oxyethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.12357 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13085 179.3
[M+Na]+ 362.11279 186.4
[M-H]- 338.11629 180.9
[M+NH4]+ 357.15739 195.0
[M+K]+ 378.08673 184.0
[M+H-H2O]+ 322.12083 170.2
[M+HCOO]- 384.12177 204.2
[M+CH3COO]- 398.13742 211.3
[M+Na-2H]- 360.09824 179.3
[M]+ 339.12302 187.1
[M]- 339.12412 187.1
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.