CID 3001091

149488-18-6

Structural Information

Molecular Formula
C13H14FN3OS2
SMILES
COC1=C(C(=CC=C1)F)CCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C13H14FN3OS2/c1-18-11-4-2-3-10(14)9(11)5-6-15-12(19)17-13-16-7-8-20-13/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,19)
InChIKey
MCJWFYQBNIPBAD-UHFFFAOYSA-N
Compound name
1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

311.05624 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06352 164.8
[M+Na]+ 334.04546 172.7
[M-H]- 310.04896 168.9
[M+NH4]+ 329.09006 180.4
[M+K]+ 350.01940 166.4
[M+H-H2O]+ 294.05350 156.4
[M+HCOO]- 356.05444 178.6
[M+CH3COO]- 370.07009 205.1
[M+Na-2H]- 332.03091 164.5
[M]+ 311.05569 166.5
[M]- 311.05679 166.5
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