CID 3004300

Nsc643737

Structural Information

Molecular Formula
C26H17Cl2N3O5
SMILES
C/C(=C/1\C(=O)N(C(=N1)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C3=CC=C(CC3)Cl)/C4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C26H17Cl2N3O5/c1-14(19-12-15-4-2-3-5-22(15)36-26(19)33)23-25(32)30(17-8-6-16(27)7-9-17)24(29-23)20-13-18(31(34)35)10-11-21(20)28/h2-6,8,10-13H,7,9H2,1H3/b23-14-
InChIKey
MBDXRJNIATYDCP-UCQKPKSFSA-N
Compound name
(5Z)-3-(4-chlorocyclohexa-1,3-dien-1-yl)-2-(2-chloro-5-nitrophenyl)-5-[1-(2-oxochromen-3-yl)ethylidene]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0545 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.06178 225.9
[M+Na]+ 544.04372 233.1
[M-H]- 520.04722 236.7
[M+NH4]+ 539.08832 230.0
[M+K]+ 560.01766 222.8
[M+H-H2O]+ 504.05176 218.9
[M+HCOO]- 566.05270 232.9
[M+CH3COO]- 580.06835 236.2
[M+Na-2H]- 542.02917 224.4
[M]+ 521.05395 228.8
[M]- 521.05505 228.8
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.