CID 3008547

4-isopropylamino-thiobenzamide

Structural Information

Molecular Formula

C₁₀H₁₄N₂S

SMILES

CC(C)NC1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C10H14N2S/c1-7(2)12-9-5-3-8(4-6-9)10(11)13/h3-7,12H,1-2H3,(H2,11,13)

InChIKey

KYTKGJZBDDYZSJ-UHFFFAOYSA-N

Compound name

4-(propan-2-ylamino)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 194.08777 Da
Monoisotopic Mass: 2.6
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]+	195.095046	142.5
[M+Na]+	217.076988	148.5
[M-H]-	193.080494	145.6
[M+NH4]+	212.121593	161.6
[M+K]+	233.050928	145.0
[M+H-H2O]+	177.085030	136.1
[M+HCOO]-	239.085971	160.6
[M+CH3COO]-	253.101621	189.2
[M+Na-2H]-	215.062436	143.5
[M]+	194.08722142	140.7
[M]-	194.08831858	140.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.