CID 32793

Tert-dodecanethiol

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

CC(C)C(C)(C)C(C)(C)C(C)(C)S

InChI

InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3

InChIKey

YAJYJWXEWKRTPO-UHFFFAOYSA-N

Compound name

2,3,3,4,4,5-hexamethylhexane-2-thiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 9
References: 38811
Patents: 202.17552 Da
Monoisotopic Mass: 4.8
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]+	203.18280	148.4
[M+Na]+	225.16474	154.1
[M-H]-	201.16824	148.8
[M+NH4]+	220.20934	168.7
[M+K]+	241.13868	153.2
[M+H-H2O]+	185.17278	144.5
[M+HCOO]-	247.17372	159.3
[M+CH3COO]-	261.18937	191.5
[M+Na-2H]-	223.15019	150.4
[M]+	202.17497	151.9
[M]-	202.17607	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe