CID 3001122

Pt-108

Structural Information

Molecular Formula
C15H15F2N3S
SMILES
CC1=CN=C(C=C1)NC(=S)NCCC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21)
InChIKey
FIASQQMTLFRFPZ-UHFFFAOYSA-N
Compound name
1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

307.0955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10278 166.6
[M+Na]+ 330.08472 174.4
[M-H]- 306.08822 169.5
[M+NH4]+ 325.12932 180.4
[M+K]+ 346.05866 167.7
[M+H-H2O]+ 290.09276 156.3
[M+HCOO]- 352.09370 183.2
[M+CH3COO]- 366.10935 208.6
[M+Na-2H]- 328.07017 167.9
[M]+ 307.09495 164.9
[M]- 307.09605 164.9
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