CID 3001121

149488-58-4

Structural Information

Molecular Formula
C13H10F2N4S2
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC(=CS2)C#N)F
InChI
InChI=1S/C13H10F2N4S2/c14-10-2-1-3-11(15)9(10)4-5-17-12(20)19-13-18-8(6-16)7-21-13/h1-3,7H,4-5H2,(H2,17,18,19,20)
InChIKey
GDGAUOBZPMXAIE-UHFFFAOYSA-N
Compound name
1-(4-cyano-1,3-thiazol-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.0315 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.03878 172.8
[M+Na]+ 347.02072 183.3
[M-H]- 323.02422 175.3
[M+NH4]+ 342.06532 186.3
[M+K]+ 362.99466 176.8
[M+H-H2O]+ 307.02876 157.3
[M+HCOO]- 369.02970 181.9
[M+CH3COO]- 383.04535 217.4
[M+Na-2H]- 345.00617 170.8
[M]+ 324.03095 167.2
[M]- 324.03205 167.2
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

No patent data available for this compound.