CID 13121968

760898-91-7

Structural Information

Molecular Formula

C₆H₁₂N₂S

SMILES

C1CCN(C1)CC(=S)N

InChI

InChI=1S/C6H12N2S/c7-6(9)5-8-3-1-2-4-8/h1-5H2,(H2,7,9)

InChIKey

QCKBBLGKMHPCSF-UHFFFAOYSA-N

Compound name

2-pyrrolidin-1-ylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 144.07211 Da
Monoisotopic Mass: 0.3
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]+	145.079386	131.1
[M+Na]+	167.061328	137.3
[M-H]-	143.064834	132.6
[M+NH4]+	162.105933	152.9
[M+K]+	183.035268	135.5
[M+H-H2O]+	127.069370	125.0
[M+HCOO]-	189.070311	147.4
[M+CH3COO]-	203.085961	173.7
[M+Na-2H]-	165.046776	131.2
[M]+	144.07156142	127.5
[M]-	144.07265858	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe