CID 3001158

Chembl135254

Structural Information

Molecular Formula
C16H14ClFN4OS
SMILES
COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Cl)C#N
InChI
InChI=1S/C16H14ClFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24)
InChIKey
DPORODINTNAGAM-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.0561 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06338 184.5
[M+Na]+ 387.04532 194.7
[M-H]- 363.04882 187.7
[M+NH4]+ 382.08992 195.5
[M+K]+ 403.01926 187.5
[M+H-H2O]+ 347.05336 169.6
[M+HCOO]- 409.05430 194.3
[M+CH3COO]- 423.06995 225.5
[M+Na-2H]- 385.03077 184.3
[M]+ 364.05555 182.3
[M]- 364.05665 182.3
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

No patent data available for this compound.