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-chloro-2-pyridinyl)-3-[2-(2-fluoro-3,6-dimethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
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

literature stripe

Patent stripe

patents stripe