CID 163118

66371-08-2

Structural Information

Molecular Formula
C17H16N3O2
SMILES
CN1C2=CC=CC=C2[N+](=C1C3=NC4=C(O3)C=C(C=C4)OC)C
InChI
InChI=1S/C17H16N3O2/c1-19-13-6-4-5-7-14(13)20(2)17(19)16-18-12-9-8-11(21-3)10-15(12)22-16/h4-10H,1-3H3/q+1
InChIKey
QPVLIXTVWDXMKC-UHFFFAOYSA-N
Compound name
2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methoxy-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.12424 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13152 169.5
[M+Na]+ 317.11346 183.4
[M-H]- 293.11696 177.5
[M+NH4]+ 312.15806 185.7
[M+K]+ 333.08740 173.8
[M+H-H2O]+ 277.12150 163.8
[M+HCOO]- 339.12244 191.7
[M+CH3COO]- 353.13809 197.5
[M+Na-2H]- 315.09891 176.8
[M]+ 294.12369 177.1
[M]- 294.12479 177.1
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.