CID 3002980

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

Structural Information

Molecular Formula
C15H15F2N3OS
SMILES
COC1=C(N=CC=C1)NC(=S)NCCC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H15F2N3OS/c1-21-13-6-3-8-18-14(13)20-15(22)19-9-7-10-11(16)4-2-5-12(10)17/h2-6,8H,7,9H2,1H3,(H2,18,19,20,22)
InChIKey
ZQNPEKVZZZICCK-UHFFFAOYSA-N
Compound name
1-[2-(2,6-difluorophenyl)ethyl]-3-(3-methoxypyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0904 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09768 170.0
[M+Na]+ 346.07962 177.6
[M-H]- 322.08312 172.9
[M+NH4]+ 341.12422 183.0
[M+K]+ 362.05356 171.4
[M+H-H2O]+ 306.08766 159.5
[M+HCOO]- 368.08860 186.8
[M+CH3COO]- 382.10425 210.7
[M+Na-2H]- 344.06507 171.4
[M]+ 323.08985 169.7
[M]- 323.09095 169.7
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.