CID 9989469

1-(2-isothiocyanatoethyl)pyrrolidine

Structural Information

Molecular Formula

C₇H₁₂N₂S

SMILES

C1CCN(C1)CCN=C=S

InChI

InChI=1S/C7H12N2S/c10-7-8-3-6-9-4-1-2-5-9/h1-6H2

InChIKey

MLCHXPGOSMFFOK-UHFFFAOYSA-N

Compound name

1-(2-isothiocyanatoethyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 156.07211 Da
Monoisotopic Mass: 2.1
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]+	157.07939	133.5
[M+Na]+	179.06133	140.4
[M-H]-	155.06483	136.8
[M+NH4]+	174.10593	155.8
[M+K]+	195.03527	138.6
[M+H-H2O]+	139.06937	127.0
[M+HCOO]-	201.07031	152.9
[M+CH3COO]-	215.08596	177.7
[M+Na-2H]-	177.04678	135.6
[M]+	156.07156	133.0
[M]-	156.07266	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe