CID 20026857

85298-61-9

Structural Information

Molecular Formula

C₁₉H₃₉NS₂

SMILES

CC(C)CCCCCCN(CCCCCCC(C)C)C(=S)S

InChI

InChI=1S/C19H39NS2/c1-17(2)13-9-5-7-11-15-20(19(21)22)16-12-8-6-10-14-18(3)4/h17-18H,5-16H2,1-4H3,(H,21,22)

InChIKey

XLRZVOJXIGIGON-UHFFFAOYSA-N

Compound name

bis(7-methyloctyl)carbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 402
Patents: 345.25238 Da
Monoisotopic Mass: 8.2
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]+	346.25966	188.2
[M+Na]+	368.24160	188.5
[M-H]-	344.24510	187.2
[M+NH4]+	363.28620	202.4
[M+K]+	384.21554	184.3
[M+H-H2O]+	328.24964	180.2
[M+HCOO]-	390.25058	194.5
[M+CH3COO]-	404.26623	223.0
[M+Na-2H]-	366.22705	180.0
[M]+	345.25183	194.7
[M]-	345.25293	194.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe