CID 3063500

1-isobutylpyrrole-2-carbothioamide

Structural Information

Molecular Formula

C₉H₁₄N₂S

SMILES

CC(C)CN1C=CC=C1C(=S)N

InChI

InChI=1S/C9H14N2S/c1-7(2)6-11-5-3-4-8(11)9(10)12/h3-5,7H,6H2,1-2H3,(H2,10,12)

InChIKey

CBIFRIQYHOQDDG-UHFFFAOYSA-N

Compound name

1-(2-methylpropyl)pyrrole-2-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.08777 Da
Monoisotopic Mass: 1.7
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]+	183.09505	141.1
[M+Na]+	205.07699	148.7
[M-H]-	181.08049	143.4
[M+NH4]+	200.12159	161.8
[M+K]+	221.05093	146.0
[M+H-H2O]+	165.08503	134.9
[M+HCOO]-	227.08597	158.3
[M+CH3COO]-	241.10162	183.9
[M+Na-2H]-	203.06244	139.9
[M]+	182.08722	141.2
[M]-	182.08832	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe