CID 207107

29140-72-5

Structural Information

Molecular Formula

C₁₁H₂₂N₂S₂

SMILES

CCCCCN1CCN(CC1C)C(=S)S

InChI

InChI=1S/C11H22N2S2/c1-3-4-5-6-12-7-8-13(11(14)15)9-10(12)2/h10H,3-9H2,1-2H3,(H,14,15)

InChIKey

WATRRRTWHCMELE-UHFFFAOYSA-N

Compound name

3-methyl-4-pentylpiperazine-1-carbodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.12244 Da
Monoisotopic Mass: 2.9
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]+	247.12972	153.5
[M+Na]+	269.11166	159.2
[M-H]-	245.11516	153.3
[M+NH4]+	264.15626	169.4
[M+K]+	285.08560	154.8
[M+H-H2O]+	229.11970	146.7
[M+HCOO]-	291.12064	158.8
[M+CH3COO]-	305.13629	193.8
[M+Na-2H]-	267.09711	149.9
[M]+	246.12189	153.3
[M]-	246.12299	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe