CID 15718760

4-isothiocyanato-1-methylpiperidine

Structural Information

Molecular Formula

C₇H₁₂N₂S

SMILES

CN1CCC(CC1)N=C=S

InChI

InChI=1S/C7H12N2S/c1-9-4-2-7(3-5-9)8-6-10/h7H,2-5H2,1H3

InChIKey

AQZKLVVGTLCSOS-UHFFFAOYSA-N

Compound name

4-isothiocyanato-1-methylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 156.07211 Da
Monoisotopic Mass: 2.2
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]+	157.07939	133.7
[M+Na]+	179.06133	144.3
[M+NH4]+	174.10593	142.9
[M+K]+	195.03527	135.5
[M-H]-	155.06483	136.3
[M+Na-2H]-	177.04678	138.8
[M]+	156.07156	136.2
[M]-	156.07266	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe