CID 3002992

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

Structural Information

Molecular Formula
C14H12F3N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC(=CC=C2)F)F
InChI
InChI=1S/C14H12F3N3S/c15-10-3-1-4-11(16)9(10)7-8-18-14(21)20-13-6-2-5-12(17)19-13/h1-6H,7-8H2,(H2,18,19,20,21)
InChIKey
MBBFQHQOPKZVBK-UHFFFAOYSA-N
Compound name
1-[2-(2,6-difluorophenyl)ethyl]-3-(6-fluoropyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0704 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07768 164.4
[M+Na]+ 334.05962 172.7
[M-H]- 310.06312 166.0
[M+NH4]+ 329.10422 177.9
[M+K]+ 350.03356 165.7
[M+H-H2O]+ 294.06766 153.3
[M+HCOO]- 356.06860 180.2
[M+CH3COO]- 370.08425 208.4
[M+Na-2H]- 332.04507 165.6
[M]+ 311.06985 161.3
[M]- 311.07095 161.3
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.