CID 416619

Nsc80281

Structural Information

Molecular Formula
C17H19N2O3
SMILES
CC1=[N+](C2=C(N1CCCOC)C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C17H19N2O3/c1-11-18(2)14-15(19(11)9-6-10-22-3)17(21)13-8-5-4-7-12(13)16(14)20/h4-5,7-8H,6,9-10H2,1-3H3/q+1
InChIKey
QJSMDZQLOZUNPY-UHFFFAOYSA-N
Compound name
1-(3-methoxypropyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.13956 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14684 172.0
[M+Na]+ 322.12878 182.9
[M-H]- 298.13228 175.8
[M+NH4]+ 317.17338 189.0
[M+K]+ 338.10272 172.7
[M+H-H2O]+ 282.13682 167.0
[M+HCOO]- 344.13776 190.5
[M+CH3COO]- 358.15341 200.7
[M+Na-2H]- 320.11423 176.6
[M]+ 299.13901 176.3
[M]- 299.14011 176.3
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.