CID 113113

63175-96-2

Structural Information

Molecular Formula
C14H19Cl2N2O3S
SMILES
CCN1C(=[N+](C2=CC(=C(C=C21)Cl)Cl)CCC(C)S(=O)(=O)O)C
InChI
InChI=1S/C14H18Cl2N2O3S/c1-4-17-10(3)18(6-5-9(2)22(19,20)21)14-8-12(16)11(15)7-13(14)17/h7-9H,4-6H2,1-3H3/p+1
InChIKey
RMGCGNFGAHQWEQ-UHFFFAOYSA-O
Compound name
4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

365.04935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05663 177.3
[M+Na]+ 388.03857 189.1
[M-H]- 364.04207 179.2
[M+NH4]+ 383.08317 192.1
[M+K]+ 404.01251 177.5
[M+H-H2O]+ 348.04661 175.7
[M+HCOO]- 410.04755 181.3
[M+CH3COO]- 424.06320 202.5
[M+Na-2H]- 386.02402 179.4
[M]+ 365.04880 186.0
[M]- 365.04990 186.0
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

patents stripe