CID 201392

5896-92-4

Structural Information

Molecular Formula
C20H22N2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCOC3=C(C=C(C=C3)N)CO
InChI
InChI=1S/C20H22N2O4/c21-15-8-9-18(14(12-15)13-23)26-11-5-1-4-10-22-19(24)16-6-2-3-7-17(16)20(22)25/h2-3,6-9,12,23H,1,4-5,10-11,13,21H2
InChIKey
PVMHHJDMWPZFBU-UHFFFAOYSA-N
Compound name
2-[5-[4-amino-2-(hydroxymethyl)phenoxy]pentyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.15796 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 183.8
[M+Na]+ 377.147178 191.2
[M-H]- 353.150684 188.5
[M+NH4]+ 372.191783 197.2
[M+K]+ 393.121118 185.7
[M+H-H2O]+ 337.155220 175.4
[M+HCOO]- 399.156161 203.9
[M+CH3COO]- 413.171811 215.3
[M+Na-2H]- 375.132626 184.0
[M]+ 354.15741142 186.3
[M]- 354.15850858 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe