CID 24788636

Cc-885

Structural Information

Molecular Formula
C22H21ClN4O4
SMILES
CC1=C(C=C(C=C1)NC(=O)NCC2=CC3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)Cl
InChI
InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKey
DOEVCIHTTTYVCC-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

160
Patents

440.12512 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13240 202.5
[M+Na]+ 463.11434 213.6
[M+NH4]+ 458.15894 207.3
[M+K]+ 479.08828 209.1
[M-H]- 439.11784 206.3
[M+Na-2H]- 461.09979 206.1
[M]+ 440.12457 204.9
[M]- 440.12567 204.9
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

patents stripe