CID 13574

Sodium o-isopentyl dithiocarbonate

Structural Information

Molecular Formula

C₆H₁₂OS₂

SMILES

CC(C)CCOC(=S)S

InChI

InChI=1S/C6H12OS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)

InChIKey

CONMNFZLRNYHIQ-UHFFFAOYSA-N

Compound name

3-methylbutoxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 504
Patents: 164.03296 Da
Monoisotopic Mass: 3.0
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]+	165.040236	132.2
[M+Na]+	187.022178	138.9
[M-H]-	163.025684	132.5
[M+NH4]+	182.066783	153.4
[M+K]+	202.996118	136.8
[M+H-H2O]+	147.030220	127.2
[M+HCOO]-	209.031161	142.7
[M+CH3COO]-	223.046811	178.2
[M+Na-2H]-	185.007626	131.0
[M]+	164.03241142	135.6
[M]-	164.03350858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe