CID 416642

Nsc80465

Structural Information

Molecular Formula
C20H17N2O2
SMILES
CC1=[N+](C2=C(N1CC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)C
InChI
InChI=1S/C20H17N2O2/c1-13-21(2)17-18(22(13)12-14-8-4-3-5-9-14)20(24)16-11-7-6-10-15(16)19(17)23/h3-11H,12H2,1-2H3/q+1
InChIKey
HKGDZBYJSUYOQS-UHFFFAOYSA-N
Compound name
1-benzyl-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.129 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13628 179.1
[M+Na]+ 340.11822 189.9
[M-H]- 316.12172 186.1
[M+NH4]+ 335.16282 194.7
[M+K]+ 356.09216 177.8
[M+H-H2O]+ 300.12626 172.5
[M+HCOO]- 362.12720 197.6
[M+CH3COO]- 376.14285 203.6
[M+Na-2H]- 338.10367 183.7
[M]+ 317.12845 180.3
[M]- 317.12955 180.3
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.