CID 3004301

Nsc643738

Structural Information

Molecular Formula
C27H18ClN3O5
SMILES
CC1=CC(=CC=C1)N2C(=N/C(=C(/C)\C3=CC4=CC=CC=C4OC3=O)/C2=O)C5=C(C=CC(=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C27H18ClN3O5/c1-15-6-5-8-18(12-15)30-25(21-14-19(31(34)35)10-11-22(21)28)29-24(26(30)32)16(2)20-13-17-7-3-4-9-23(17)36-27(20)33/h3-14H,1-2H3/b24-16-
InChIKey
MEYGLTXFAHMHGG-JLPGSUDCSA-N
Compound name
(5Z)-2-(2-chloro-5-nitrophenyl)-3-(3-methylphenyl)-5-[1-(2-oxochromen-3-yl)ethylidene]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.0935 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.10078 223.0
[M+Na]+ 522.08272 230.7
[M-H]- 498.08622 235.2
[M+NH4]+ 517.12732 227.5
[M+K]+ 538.05666 220.4
[M+H-H2O]+ 482.09076 215.5
[M+HCOO]- 544.09170 236.1
[M+CH3COO]- 558.10735 235.1
[M+Na-2H]- 520.06817 222.8
[M]+ 499.09295 225.9
[M]- 499.09405 225.9
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.