CID 416644

Nsc80467

Structural Information

Molecular Formula
C24H22N3O5
SMILES
CC1=[N+](C2=C(N1CC(C)C)C(=O)C3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H22N3O5/c1-14(2)12-25-15(3)26(13-20(28)16-8-10-17(11-9-16)27(31)32)22-21(25)23(29)18-6-4-5-7-19(18)24(22)30/h4-11,14H,12-13H2,1-3H3/q+1
InChIKey
VWFYEZXCSWJCDM-UHFFFAOYSA-N
Compound name
2-methyl-1-(2-methylpropyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]benzo[f]benzimidazol-3-ium-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.15594 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16322 207.9
[M+Na]+ 455.14516 213.7
[M-H]- 431.14866 214.2
[M+NH4]+ 450.18976 216.7
[M+K]+ 471.11910 199.0
[M+H-H2O]+ 415.15320 205.0
[M+HCOO]- 477.15414 223.4
[M+CH3COO]- 491.16979 220.6
[M+Na-2H]- 453.13061 210.7
[M]+ 432.15539 208.2
[M]- 432.15649 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.