CID 5277304

(3-benzyloxyphenyl)thiourea

Structural Information

Molecular Formula

C₁₄H₁₄N₂OS

SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)NC(=S)N

InChI

InChI=1S/C14H14N2OS/c15-14(18)16-12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H3,15,16,18)

InChIKey

ZJVBHZKCEMFREY-UHFFFAOYSA-N

Compound name

(3-phenylmethoxyphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 258.08267 Da
Monoisotopic Mass: 3.1
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]+	259.089946	156.6
[M+Na]+	281.071888	162.8
[M-H]-	257.075394	162.7
[M+NH4]+	276.116493	172.9
[M+K]+	297.045828	157.6
[M+H-H2O]+	241.079930	148.9
[M+HCOO]-	303.080871	176.6
[M+CH3COO]-	317.096521	197.5
[M+Na-2H]-	279.057336	159.9
[M]+	258.08212142	155.9
[M]-	258.08321858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe