CID 13655929

103255-63-6

Structural Information

Molecular Formula
C22H22N4O6
SMILES
COC1=CC=C(C=C1)N2C(C3=C(C2=O)C=CC(=C3)[N+](=O)[O-])CC(=O)N4CCC(=NO)CC4
InChI
InChI=1S/C22H22N4O6/c1-32-17-5-2-15(3-6-17)25-20(13-21(27)24-10-8-14(23-29)9-11-24)19-12-16(26(30)31)4-7-18(19)22(25)28/h2-7,12,20,29H,8-11,13H2,1H3
InChIKey
KLINPYWIFMSQAI-UHFFFAOYSA-N
Compound name
3-[2-(4-hydroxyiminopiperidin-1-yl)-2-oxoethyl]-2-(4-methoxyphenyl)-5-nitro-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.15393 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16121 200.8
[M+Na]+ 461.14315 203.7
[M-H]- 437.14665 208.3
[M+NH4]+ 456.18775 208.0
[M+K]+ 477.11709 195.6
[M+H-H2O]+ 421.15119 194.5
[M+HCOO]- 483.15213 217.6
[M+CH3COO]- 497.16778 225.5
[M+Na-2H]- 459.12860 202.1
[M]+ 438.15338 197.5
[M]- 438.15448 197.5
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

No patent data available for this compound.