CID 15764260

Schembl447113

Structural Information

Molecular Formula

C₁₃H₂₇NS₂

SMILES

CCCCCCCCCCCCNC(=S)S

InChI

InChI=1S/C13H27NS2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16/h2-12H2,1H3,(H2,14,15,16)

InChIKey

IDANMTLVCVALJN-UHFFFAOYSA-N

Compound name

dodecylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 261.15848 Da
Monoisotopic Mass: 6.3
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]+	262.165756	161.4
[M+Na]+	284.147698	164.7
[M-H]-	260.151204	160.0
[M+NH4]+	279.192303	178.5
[M+K]+	300.121638	159.6
[M+H-H2O]+	244.155740	154.5
[M+HCOO]-	306.156681	171.4
[M+CH3COO]-	320.172331	200.7
[M+Na-2H]-	282.133146	158.5
[M]+	261.15793142	165.5
[M]-	261.15902858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe