CID 416620

Nsc80282

Structural Information

Molecular Formula
C23H22N3O5
SMILES
CC1=[N+](C2=C(N1CCCOC)C(=O)C3=CC=CC=C3C2=O)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H22N3O5/c1-15-24(12-5-13-31-2)20-21(23(28)19-7-4-3-6-18(19)22(20)27)25(15)14-16-8-10-17(11-9-16)26(29)30/h3-4,6-11H,5,12-14H2,1-2H3/q+1
InChIKey
IQCUBQOQRNKZKL-UHFFFAOYSA-N
Compound name
1-(3-methoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzo[f]benzimidazol-3-ium-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.15594 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16322 206.6
[M+Na]+ 443.14516 213.3
[M-H]- 419.14866 213.0
[M+NH4]+ 438.18976 216.2
[M+K]+ 459.11910 198.2
[M+H-H2O]+ 403.15320 203.2
[M+HCOO]- 465.15414 224.2
[M+CH3COO]- 479.16979 217.4
[M+Na-2H]- 441.13061 211.7
[M]+ 420.15539 208.4
[M]- 420.15649 208.4
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.