CID 3063501

1-allylpyrrole-2-carbothioamide

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

C=CCN1C=CC=C1C(=S)N

InChI

InChI=1S/C8H10N2S/c1-2-5-10-6-3-4-7(10)8(9)11/h2-4,6H,1,5H2,(H2,9,11)

InChIKey

PGIUFQXXLLAUIR-UHFFFAOYSA-N

Compound name

1-prop-2-enylpyrrole-2-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 166.05647 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]+	167.063746	135.3
[M+Na]+	189.045688	144.0
[M-H]-	165.049194	137.7
[M+NH4]+	184.090293	156.6
[M+K]+	205.019628	140.4
[M+H-H2O]+	149.053730	129.3
[M+HCOO]-	211.054671	154.1
[M+CH3COO]-	225.070321	179.1
[M+Na-2H]-	187.031136	135.7
[M]+	166.05592142	135.0
[M]-	166.05701858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe