CID 3001133

Pt-114

Structural Information

Molecular Formula
C16H17ClF2N4S
SMILES
CN(C)C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=C(C=C2)Cl)F
InChI
InChI=1S/C16H17ClF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24)
InChIKey
CTKOUWBTBJGZKA-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

370.08304 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09032 181.5
[M+Na]+ 393.07226 189.4
[M-H]- 369.07576 185.7
[M+NH4]+ 388.11686 194.1
[M+K]+ 409.04620 182.4
[M+H-H2O]+ 353.08030 171.5
[M+HCOO]- 415.08124 194.5
[M+CH3COO]- 429.09689 224.7
[M+Na-2H]- 391.05771 181.1
[M]+ 370.08249 183.4
[M]- 370.08359 183.4
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.