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]+ 439.161206 200.8
[M+Na]+ 461.143148 203.7
[M-H]- 437.146654 208.3
[M+NH4]+ 456.187753 208.0
[M+K]+ 477.117088 195.6
[M+H-H2O]+ 421.151190 194.5
[M+HCOO]- 483.152131 217.6
[M+CH3COO]- 497.167781 225.5
[M+Na-2H]- 459.128596 202.1
[M]+ 438.15338142 197.5
[M]- 438.15447858 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.