CID 11473994

461642-78-4

Structural Information

Molecular Formula

C₁₇H₃₂O₂S₃

SMILES

CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O

InChI

InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19)

InChIKey

DZFGVGDQHQHOKZ-UHFFFAOYSA-N

Compound name

2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 1896
Patents: 364.15643 Da
Monoisotopic Mass: 8.0
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]+	365.16371	186.1
[M+Na]+	387.14565	187.4
[M-H]-	363.14915	181.8
[M+NH4]+	382.19025	198.0
[M+K]+	403.11959	179.7
[M+H-H2O]+	347.15369	179.0
[M+HCOO]-	409.15463	184.7
[M+CH3COO]-	423.17028	213.0
[M+Na-2H]-	385.13110	180.2
[M]+	364.15588	190.4
[M]-	364.15698	190.4

Literature stripe

literature stripe

Patent stripe

patents stripe