CID 3002984

1-[2-(2,6-difluorophenyl)ethyl]-3-(4-methyl-2-pyridyl)thiourea

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.