CID 3008551

Akos000218002

Structural Information

Molecular Formula

C₁₂H₁₈N₂S

SMILES

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

InChI

InChI=1S/C12H18N2S/c1-3-4-9(2)14-11-7-5-10(6-8-11)12(13)15/h5-9,14H,3-4H2,1-2H3,(H2,13,15)

InChIKey

PDTUAWIFCFKLEB-UHFFFAOYSA-N

Compound name

4-(pentan-2-ylamino)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 222.11906 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]+	223.12634	151.3
[M+Na]+	245.10828	156.4
[M-H]-	221.11178	154.1
[M+NH4]+	240.15288	169.2
[M+K]+	261.08222	152.5
[M+H-H2O]+	205.11632	144.5
[M+HCOO]-	267.11726	168.8
[M+CH3COO]-	281.13291	195.2
[M+Na-2H]-	243.09373	151.3
[M]+	222.11851	150.2
[M]-	222.11961	150.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.