CID 473964

178979-45-8

Structural Information

Molecular Formula
C16H16Cl2F3N3O2S
SMILES
CC(C)C1=C(N(C(=N1)COC(=O)N)CC(F)(F)F)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H16Cl2F3N3O2S/c1-8(2)13-14(27-11-4-9(17)3-10(18)5-11)24(7-16(19,20)21)12(23-13)6-26-15(22)25/h3-5,8H,6-7H2,1-2H3,(H2,22,25)
InChIKey
QOYRJHFTAXDJPK-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

441.02924 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03652 191.6
[M+Na]+ 464.01846 201.7
[M-H]- 440.02196 192.1
[M+NH4]+ 459.06306 202.4
[M+K]+ 479.99240 194.4
[M+H-H2O]+ 424.02650 182.8
[M+HCOO]- 486.02744 193.2
[M+CH3COO]- 500.04309 226.4
[M+Na-2H]- 462.00391 186.1
[M]+ 441.02869 196.0
[M]- 441.02979 196.0
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