CID 59850429

Schembl1618017

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: 141
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]+	203.18280	155.0
[M+Na]+	225.16474	163.5
[M+NH4]+	220.20934	163.1
[M+K]+	241.13868	157.1
[M-H]-	201.16824	154.0
[M+Na-2H]-	223.15019	156.7
[M]+	202.17497	156.6
[M]-	202.17607	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe