CID 10921431

507231-28-9

Structural Information

Molecular Formula

C₇H₁₄N₂S

SMILES

CN(C)CCCCN=C=S

InChI

InChI=1S/C7H14N2S/c1-9(2)6-4-3-5-8-7-10/h3-6H2,1-2H3

InChIKey

TWOLPRDFESLZPP-UHFFFAOYSA-N

Compound name

4-isothiocyanato-N,N-dimethylbutan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 158.08777 Da
Monoisotopic Mass: 2.3
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]+	159.09505	136.7
[M+Na]+	181.07699	145.6
[M+NH4]+	176.12159	145.2
[M+K]+	197.05093	137.3
[M-H]-	157.08049	138.3
[M+Na-2H]-	179.06244	140.6
[M]+	158.08722	138.7
[M]-	158.08832	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe