CID 3079141

124474-45-9

Structural Information

Molecular Formula
C19H21F3N3OS2
SMILES
CCCSSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H21F3N3OS2/c1-4-9-27-28-11-16-12(2)17(26-3)7-8-25(16)18-23-14-6-5-13(19(20,21)22)10-15(14)24-18/h5-8,10H,4,9,11H2,1-3H3,(H,23,24)/q+1
InChIKey
LSXWLQKERXDIAI-UHFFFAOYSA-N
Compound name
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

428.10782 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11510 191.6
[M+Na]+ 451.09704 202.9
[M-H]- 427.10054 191.2
[M+NH4]+ 446.14164 201.5
[M+K]+ 467.07098 188.5
[M+H-H2O]+ 411.10508 184.3
[M+HCOO]- 473.10602 196.2
[M+CH3COO]- 487.12167 216.1
[M+Na-2H]- 449.08249 192.5
[M]+ 428.10727 194.5
[M]- 428.10837 194.5
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.