CID 6447598

4h-imidazol-4-one, 3,5-dihydro-5-((4-(acetyloxy)phenyl)methylene)-3-(2-methoxy-4-nitrophenyl)-2-methyl-

Structural Information

Molecular Formula
C20H17N3O6
SMILES
CC1=N/C(=C\C2=CC=C(C=C2)OC(=O)C)/C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C20H17N3O6/c1-12-21-17(10-14-4-7-16(8-5-14)29-13(2)24)20(25)22(12)18-9-6-15(23(26)27)11-19(18)28-3/h4-11H,1-3H3/b17-10-
InChIKey
RFNKKVQITXQHOO-YVLHZVERSA-N
Compound name
[4-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2-methyl-5-oxoimidazol-4-ylidene]methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.11172 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11900 191.6
[M+Na]+ 418.10094 198.6
[M-H]- 394.10444 199.9
[M+NH4]+ 413.14554 200.7
[M+K]+ 434.07488 190.7
[M+H-H2O]+ 378.10898 186.0
[M+HCOO]- 440.10992 212.9
[M+CH3COO]- 454.12557 215.2
[M+Na-2H]- 416.08639 192.6
[M]+ 395.11117 193.7
[M]- 395.11227 193.7
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.