CID 836157

1-(2-acetoxyethyl)-5,6-dichloro-3-ethyl-2-methylbenzimidazolium bromide

Structural Information

Molecular Formula
C14H17Cl2N2O2
SMILES
CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CCOC(=O)C)C
InChI
InChI=1S/C14H17Cl2N2O2/c1-4-17-9(2)18(5-6-20-10(3)19)14-8-12(16)11(15)7-13(14)17/h7-8H,4-6H2,1-3H3/q+1
InChIKey
JCMIBBCJGQKXJN-UHFFFAOYSA-N
Compound name
2-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07398 169.2
[M+Na]+ 338.05592 181.6
[M-H]- 314.05942 171.4
[M+NH4]+ 333.10052 186.0
[M+K]+ 354.02986 170.4
[M+H-H2O]+ 298.06396 165.9
[M+HCOO]- 360.06490 180.7
[M+CH3COO]- 374.08055 199.3
[M+Na-2H]- 336.04137 172.6
[M]+ 315.06615 177.5
[M]- 315.06725 177.5
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.