CID 3001128

181305-42-0

Structural Information

Molecular Formula
C16H17ClFN3O2S
SMILES
COC1=C(C(=C(C=C1)OC)F)CCNC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C16H17ClFN3O2S/c1-22-12-4-5-13(23-2)15(18)11(12)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
InChIKey
ALLWDYBEXBKRLB-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

369.0714 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07868 181.0
[M+Na]+ 392.06062 189.3
[M-H]- 368.06412 185.3
[M+NH4]+ 387.10522 193.3
[M+K]+ 408.03456 182.6
[M+H-H2O]+ 352.06866 172.1
[M+HCOO]- 414.06960 194.2
[M+CH3COO]- 428.08525 217.9
[M+Na-2H]- 390.04607 181.5
[M]+ 369.07085 186.0
[M]- 369.07195 186.0
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.