CID 108250

54575-17-6

Structural Information

Molecular Formula

C₁₃H₂₆O₄S

SMILES

CC(C)CCCCCOC(=O)CSCC(CO)O

InChI

InChI=1S/C13H26O4S/c1-11(2)6-4-3-5-7-17-13(16)10-18-9-12(15)8-14/h11-12,14-15H,3-10H2,1-2H3

InChIKey

SHQAGQOCMDSNQH-UHFFFAOYSA-N

Compound name

6-methylheptyl 2-(2,3-dihydroxypropylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 278.15518 Da
Monoisotopic Mass: 2.6
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]+	279.16246	169.4
[M+Na]+	301.14440	171.8
[M-H]-	277.14790	165.5
[M+NH4]+	296.18900	184.2
[M+K]+	317.11834	169.6
[M+H-H2O]+	261.15244	163.2
[M+HCOO]-	323.15338	180.4
[M+CH3COO]-	337.16903	195.6
[M+Na-2H]-	299.12985	165.2
[M]+	278.15463	174.5
[M]-	278.15573	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe