CID 5737190

488804-17-7

Structural Information

Molecular Formula
C22H19ClN2O6
SMILES
C1CC(OC1)CN2C(/C(=C(/C3=CC=C(C=C3)Cl)\O)/C(=O)C2=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H19ClN2O6/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(10-6-13)25(29)30)24(22(28)21(18)27)12-17-2-1-11-31-17/h3-10,17,19,26H,1-2,11-12H2/b20-18+
InChIKey
WRHRYLDKCZSFHV-CZIZESTLSA-N
Compound name
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.09317 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10045 206.3
[M+Na]+ 465.08239 210.2
[M-H]- 441.08589 217.0
[M+NH4]+ 460.12699 214.5
[M+K]+ 481.05633 201.3
[M+H-H2O]+ 425.09043 202.8
[M+HCOO]- 487.09137 218.8
[M+CH3COO]- 501.10702 218.0
[M+Na-2H]- 463.06784 202.5
[M]+ 442.09262 204.1
[M]- 442.09372 204.1
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.