CID 3004302

Nsc643739

Structural Information

Molecular Formula
C27H18ClN3O6
SMILES
C/C(=C/1\C(=O)N(C(=N1)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C3=CC=C(C=C3)OC)/C4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C27H18ClN3O6/c1-15(20-13-16-5-3-4-6-23(16)37-27(20)33)24-26(32)30(17-7-10-19(36-2)11-8-17)25(29-24)21-14-18(31(34)35)9-12-22(21)28/h3-14H,1-2H3/b24-15-
InChIKey
QSWCSETWBQHEKX-IWIPYMOSSA-N
Compound name
(5Z)-2-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-5-[1-(2-oxochromen-3-yl)ethylidene]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.08844 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.09572 225.2
[M+Na]+ 538.07766 232.4
[M-H]- 514.08116 237.4
[M+NH4]+ 533.12226 228.8
[M+K]+ 554.05160 223.0
[M+H-H2O]+ 498.08570 217.5
[M+HCOO]- 560.08664 238.3
[M+CH3COO]- 574.10229 237.3
[M+Na-2H]- 536.06311 225.4
[M]+ 515.08789 229.3
[M]- 515.08899 229.3
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.