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-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
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

literature stripe

Patent stripe

patents stripe