CID 473986

178979-68-5

Structural Information

Molecular Formula
C14H16Cl2FN3S
SMILES
CC(C)C1=C(N(C(=N1)CN)CF)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H16Cl2FN3S/c1-8(2)13-14(20(7-17)12(6-18)19-13)21-11-4-9(15)3-10(16)5-11/h3-5,8H,6-7,18H2,1-2H3
InChIKey
KTBMQIKGNBSPCR-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-(fluoromethyl)-4-propan-2-ylimidazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

347.0426 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04988 174.6
[M+Na]+ 370.03182 185.6
[M-H]- 346.03532 177.3
[M+NH4]+ 365.07642 189.3
[M+K]+ 386.00576 177.8
[M+H-H2O]+ 330.03986 167.2
[M+HCOO]- 392.04080 180.5
[M+CH3COO]- 406.05645 212.2
[M+Na-2H]- 368.01727 170.1
[M]+ 347.04205 179.2
[M]- 347.04315 179.2
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