CID 163118

2-(6-methoxy-1,3-benzoxazol-2-yl)-1,3-dimethyl-1h-3,1-benzimidazol-3-ium methyl sulfate

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 163.6
[M+Na]+ 317.11346 183.3
[M+NH4]+ 312.15806 173.2
[M+K]+ 333.08740 179.9
[M-H]- 293.11696 170.5
[M+Na-2H]- 315.09891 172.3
[M]+ 294.12369 169.0
[M]- 294.12479 169.0
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.