CID 5387534

Nsc624438

Structural Information

Molecular Formula
C25H22N4O6
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C(/C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])\NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H22N4O6/c1-33-21-12-15(13-22(34-2)23(21)35-3)11-20(28-25(30)16-7-5-4-6-8-16)24-26-18-10-9-17(29(31)32)14-19(18)27-24/h4-14H,1-3H3,(H,26,27)(H,28,30)/b20-11-
InChIKey
CEXWZNYRQWATKW-JAIQZWGSSA-N
Compound name
N-[(Z)-1-(6-nitro-1H-benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.15393 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.16121 210.3
[M+Na]+ 497.14315 214.3
[M-H]- 473.14665 217.7
[M+NH4]+ 492.18775 215.2
[M+K]+ 513.11709 205.6
[M+H-H2O]+ 457.15119 203.2
[M+HCOO]- 519.15213 230.2
[M+CH3COO]- 533.16778 230.2
[M+Na-2H]- 495.12860 213.8
[M]+ 474.15338 212.5
[M]- 474.15448 212.5
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.