CID 413848

Nsc52745

Structural Information

Molecular Formula
C25H18N3O4
SMILES
CC1=[N+](C2=C(N1C3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)CC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H18N3O4/c1-16-26(15-17-11-13-19(14-12-17)28(31)32)22-23(27(16)18-7-3-2-4-8-18)25(30)21-10-6-5-9-20(21)24(22)29/h2-14H,15H2,1H3/q+1
InChIKey
PQZLFXZXYYIYHR-UHFFFAOYSA-N
Compound name
2-methyl-3-[(4-nitrophenyl)methyl]-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.12973 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13701 208.5
[M+Na]+ 447.11895 215.2
[M-H]- 423.12245 217.9
[M+NH4]+ 442.16355 217.1
[M+K]+ 463.09289 198.7
[M+H-H2O]+ 407.12699 203.4
[M+HCOO]- 469.12793 226.1
[M+CH3COO]- 483.14358 217.7
[M+Na-2H]- 445.10440 213.9
[M]+ 424.12918 206.9
[M]- 424.13028 206.9
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.