CID 3022051

2,2,4,6,6-pentamethylheptane-4-thiol

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

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

InChI

InChI=1S/C12H26S/c1-10(2,3)8-12(7,13)9-11(4,5)6/h13H,8-9H2,1-7H3

InChIKey

CXUHLUIXDGOURI-UHFFFAOYSA-N

Compound name

2,2,4,6,6-pentamethylheptane-4-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 630
Patents: 202.17552 Da
Monoisotopic Mass: 4.9
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]+	203.182796	150.2
[M+Na]+	225.164738	156.3
[M-H]-	201.168244	150.6
[M+NH4]+	220.209343	170.7
[M+K]+	241.138678	155.0
[M+H-H2O]+	185.172780	146.2
[M+HCOO]-	247.173721	162.2
[M+CH3COO]-	261.189371	189.4
[M+Na-2H]-	223.150186	153.1
[M]+	202.17497142	154.2
[M]-	202.17606858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe