CID 3076444

1h-imidazole, 4-(((2-(bis(4-fluorophenyl)methoxy)ethyl)thio)methyl)-5-methyl-, ethanedioate, (1:1)

Structural Information

Molecular Formula
C20H20F2N2OS
SMILES
CC1=C(N=CN1)CSCCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H20F2N2OS/c1-14-19(24-13-23-14)12-26-11-10-25-20(15-2-6-17(21)7-3-15)16-4-8-18(22)9-5-16/h2-9,13,20H,10-12H2,1H3,(H,23,24)
InChIKey
PBKOPHGGHIGSLW-UHFFFAOYSA-N
Compound name
4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12643 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13371 185.1
[M+Na]+ 397.11565 193.0
[M-H]- 373.11915 188.5
[M+NH4]+ 392.16025 196.2
[M+K]+ 413.08959 185.3
[M+H-H2O]+ 357.12369 174.1
[M+HCOO]- 419.12463 197.8
[M+CH3COO]- 433.14028 194.0
[M+Na-2H]- 395.10110 182.2
[M]+ 374.12588 186.1
[M]- 374.12698 186.1
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.