CID 3373661

624726-54-1

Structural Information

Molecular Formula
C20H23N2O2
SMILES
CCOC(=O)CN1C=[N+](C2=C1C=C(C(=C2)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C20H23N2O2/c1-4-24-20(23)13-22-14-21(12-17-8-6-5-7-9-17)18-10-15(2)16(3)11-19(18)22/h5-11,14H,4,12-13H2,1-3H3/q+1
InChIKey
FCXMBVSHTCZGHT-UHFFFAOYSA-N
Compound name
ethyl 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17596 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18324 181.9
[M+Na]+ 346.16518 191.3
[M-H]- 322.16868 187.8
[M+NH4]+ 341.20978 196.3
[M+K]+ 362.13912 180.5
[M+H-H2O]+ 306.17322 175.3
[M+HCOO]- 368.17416 202.6
[M+CH3COO]- 382.18981 203.7
[M+Na-2H]- 344.15063 186.1
[M]+ 323.17541 186.5
[M]- 323.17651 186.5
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.