CID 3079147

124474-51-7

Structural Information

Molecular Formula
C18H19F3N3OS2
SMILES
CCSSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H19F3N3OS2/c1-4-26-27-10-15-11(2)16(25-3)7-8-24(15)17-22-13-6-5-12(18(19,20)21)9-14(13)23-17/h5-9H,4,10H2,1-3H3,(H,22,23)/q+1
InChIKey
DNMMXBMPGHZLOS-UHFFFAOYSA-N
Compound name
2-[2-[(ethyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

414.09216 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09944 187.4
[M+Na]+ 437.08138 199.2
[M-H]- 413.08488 187.2
[M+NH4]+ 432.12598 197.8
[M+K]+ 453.05532 184.9
[M+H-H2O]+ 397.08942 180.3
[M+HCOO]- 459.09036 192.3
[M+CH3COO]- 473.10601 213.3
[M+Na-2H]- 435.06683 188.7
[M]+ 414.09161 190.0
[M]- 414.09271 190.0
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