CID 3001093

149486-26-0

Structural Information

Molecular Formula
C12H11F2N3S2
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=CS2)F
InChI
InChI=1S/C12H11F2N3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)
InChIKey
BLZZAJBLYALRNA-UHFFFAOYSA-N
Compound name
1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

299.03625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04353 158.5
[M+Na]+ 322.02547 167.1
[M-H]- 298.02897 161.4
[M+NH4]+ 317.07007 174.6
[M+K]+ 337.99941 160.1
[M+H-H2O]+ 282.03351 149.5
[M+HCOO]- 344.03445 171.3
[M+CH3COO]- 358.05010 202.8
[M+Na-2H]- 320.01092 157.9
[M]+ 299.03570 157.5
[M]- 299.03680 157.5
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