CID 3063498

1h-pyrrole-2-carbothioamide, 1-(1-methylethyl)-

Structural Information

Molecular Formula

C₈H₁₂N₂S

SMILES

CC(C)N1C=CC=C1C(=S)N

InChI

InChI=1S/C8H12N2S/c1-6(2)10-5-3-4-7(10)8(9)11/h3-6H,1-2H3,(H2,9,11)

InChIKey

TYSCIPJPUXJQSX-UHFFFAOYSA-N

Compound name

1-propan-2-ylpyrrole-2-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 168.07211 Da
Monoisotopic Mass: 1.2
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]+	169.07939	137.5
[M+Na]+	191.06133	146.9
[M+NH4]+	186.10593	145.8
[M+K]+	207.03527	141.8
[M-H]-	167.06483	138.8
[M+Na-2H]-	189.04678	141.3
[M]+	168.07156	139.4
[M]-	168.07266	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe