CID 3001164

149485-77-8

Structural Information

Molecular Formula
C12H12FN3S2
SMILES
C1=CC(=CC=C1CCNC(=S)NC2=NC=CS2)F
InChI
InChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKey
WGSDLRNUZBUXDV-UHFFFAOYSA-N
Compound name
1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

281.04565 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05293 156.7
[M+Na]+ 304.03487 164.6
[M-H]- 280.03837 160.8
[M+NH4]+ 299.07947 173.4
[M+K]+ 320.00881 158.1
[M+H-H2O]+ 264.04291 148.5
[M+HCOO]- 326.04385 170.7
[M+CH3COO]- 340.05950 167.7
[M+Na-2H]- 302.02032 157.4
[M]+ 281.04510 156.4
[M]- 281.04620 156.4
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

patents stripe