CID 3001257

1-[2-(2,6-difluorophenyl)ethyl]-3-(4-methylthiazol-2-yl)thiourea

Structural Information

Molecular Formula
C13H13F2N3S2
SMILES
CC1=CSC(=N1)NC(=S)NCCC2=C(C=CC=C2F)F
InChI
InChI=1S/C13H13F2N3S2/c1-8-7-20-13(17-8)18-12(19)16-6-5-9-10(14)3-2-4-11(9)15/h2-4,7H,5-6H2,1H3,(H2,16,17,18,19)
InChIKey
WSPNPWADZYMIGO-UHFFFAOYSA-N
Compound name
1-[2-(2,6-difluorophenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0519 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05918 163.1
[M+Na]+ 336.04112 172.0
[M-H]- 312.04462 166.1
[M+NH4]+ 331.08572 178.9
[M+K]+ 352.01506 164.7
[M+H-H2O]+ 296.04916 154.1
[M+HCOO]- 358.05010 175.4
[M+CH3COO]- 372.06575 206.8
[M+Na-2H]- 334.02657 161.4
[M]+ 313.05135 162.8
[M]- 313.05245 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.