CID 819791

16738-19-5

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CC1=CC(=C(C=C1)C)NC(=S)N

InChI

InChI=1S/C9H12N2S/c1-6-3-4-7(2)8(5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)

InChIKey

VSUIANYSDDKYJI-UHFFFAOYSA-N

Compound name

(2,5-dimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 25
Patents: 180.07211 Da
Monoisotopic Mass: 1.5
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]+	181.07939	138.7
[M+Na]+	203.06133	149.5
[M+NH4]+	198.10593	147.6
[M+K]+	219.03527	141.6
[M-H]-	179.06483	142.2
[M+Na-2H]-	201.04678	144.6
[M]+	180.07156	141.5
[M]-	180.07266	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe