CID 3001637

Nsc643736

Structural Information

Molecular Formula
C26H15BrClN3O5
SMILES
C/C(=C/1\C(=O)N(C(=N1)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C3=CC=C(C=C3)Br)/C4=CC5=CC=CC=C5OC4=O
InChI
InChI=1S/C26H15BrClN3O5/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/h2-13H,1H3/b23-14-
InChIKey
AEBZTTXIXDKQIR-UCQKPKSFSA-N
Compound name
(5Z)-3-(4-bromophenyl)-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

562.98834 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.99562 228.4
[M+Na]+ 585.97756 238.2
[M-H]- 561.98106 242.4
[M+NH4]+ 581.02216 234.6
[M+K]+ 601.95150 222.4
[M+H-H2O]+ 545.98560 227.8
[M+HCOO]- 607.98654 239.8
[M+CH3COO]- 622.00219 238.4
[M+Na-2H]- 583.96301 229.4
[M]+ 562.98779 249.6
[M]- 562.98889 249.6
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.