CID 3001258

Schembl6953648

Structural Information

Molecular Formula

C₁₄H₁₃F₂N₃S

SMILES

C1=CC=NC(=C1)NC(=S)NCCC2=C(C=CC=C2F)F

InChI

InChI=1S/C14H13F2N3S/c15-11-4-3-5-12(16)10(11)7-9-18-14(20)19-13-6-1-2-8-17-13/h1-6,8H,7,9H2,(H2,17,18,19,20)

InChIKey

FCIUPVQWLIDKHU-UHFFFAOYSA-N

Compound name

1-[2-(2,6-difluorophenyl)ethyl]-3-pyridin-2-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 293.07983 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.08711	161.7
[M+Na]+	316.06905	169.1
[M-H]-	292.07255	164.4
[M+NH4]+	311.11365	175.7
[M+K]+	332.04299	162.5
[M+H-H2O]+	276.07709	151.4
[M+HCOO]-	338.07803	178.6
[M+CH3COO]-	352.09368	204.5
[M+Na-2H]-	314.05450	164.2
[M]+	293.07928	159.3
[M]-	293.08038	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe