CID 6447599

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

Structural Information

Molecular Formula
C21H19N3O7
SMILES
CC1=N/C(=C\C2=CC(=C(C=C2)OC(=O)C)OC)/C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C21H19N3O7/c1-12-22-16(9-14-5-8-18(31-13(2)25)20(10-14)30-4)21(26)23(12)17-7-6-15(24(27)28)11-19(17)29-3/h5-11H,1-4H3/b16-9-
InChIKey
BTTMOFVXZSHHBC-SXGWCWSVSA-N
Compound name
[2-methoxy-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

425.1223 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.12958 198.5
[M+Na]+ 448.11152 205.4
[M-H]- 424.11502 206.9
[M+NH4]+ 443.15612 206.4
[M+K]+ 464.08546 198.1
[M+H-H2O]+ 408.11956 192.8
[M+HCOO]- 470.12050 219.4
[M+CH3COO]- 484.13615 221.6
[M+Na-2H]- 446.09697 198.7
[M]+ 425.12175 202.6
[M]- 425.12285 202.6
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.