CID 59850429

Schembl1618014

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

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

InChI

InChI=1S/C12H26S/c1-9(2)12(7,13)10(3)8-11(4,5)6/h9-10,13H,8H2,1-7H3

InChIKey

QRIRIKYIOIYVCE-UHFFFAOYSA-N

Compound name

2,3,4,6,6-pentamethylheptane-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 202.17552 Da
Monoisotopic Mass: 5.0
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]+	203.182796	149.5
[M+Na]+	225.164738	154.7
[M-H]-	201.168244	149.8
[M+NH4]+	220.209343	169.8
[M+K]+	241.138678	153.8
[M+H-H2O]+	185.172780	145.2
[M+HCOO]-	247.173721	160.9
[M+CH3COO]-	261.189371	191.1
[M+Na-2H]-	223.150186	149.4
[M]+	202.17497142	152.9
[M]-	202.17606858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe