CID 853904

Carbanilide, 4-methylthio-

Structural Information

Molecular Formula

C₁₄H₁₄N₂S

SMILES

CC1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2

InChI

InChI=1S/C14H14N2S/c1-11-7-9-13(10-8-11)16-14(17)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,17)

InChIKey

NZPBFKQKPZEPED-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 242.08777 Da
Monoisotopic Mass: 2.5
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]+	243.09505	153.0
[M+Na]+	265.07699	159.4
[M-H]-	241.08049	159.7
[M+NH4]+	260.12159	170.3
[M+K]+	281.05093	154.1
[M+H-H2O]+	225.08503	145.5
[M+HCOO]-	287.08597	173.3
[M+CH3COO]-	301.10162	195.3
[M+Na-2H]-	263.06244	157.2
[M]+	242.08722	151.8
[M]-	242.08832	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe