CID 91757417

1379334-79-8

Structural Information

Molecular Formula

C₈H₉FN₂OS

SMILES

COC1=C(C=CC=C1F)NC(=S)N

InChI

InChI=1S/C8H9FN2OS/c1-12-7-5(9)3-2-4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)

InChIKey

QVLMARHBOOFWIO-UHFFFAOYSA-N

Compound name

(3-fluoro-2-methoxyphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 200.04196 Da
Monoisotopic Mass: 1.2
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]+	201.04924	138.5
[M+Na]+	223.03118	146.6
[M-H]-	199.03468	140.9
[M+NH4]+	218.07578	157.7
[M+K]+	239.00512	143.1
[M+H-H2O]+	183.03922	131.4
[M+HCOO]-	245.04016	157.6
[M+CH3COO]-	259.05581	187.5
[M+Na-2H]-	221.01663	140.5
[M]+	200.04141	137.3
[M]-	200.04251	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe