CID 116961

50727-77-0

Structural Information

Molecular Formula

C₁₆H₃₂O₂S

SMILES

CCCCCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3

InChIKey

MJNLAPRQQJZBQN-UHFFFAOYSA-N

Compound name

tridecyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 276
Patents: 288.2123 Da
Monoisotopic Mass: 6.3
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]+	289.21958	174.9
[M+Na]+	311.20152	177.9
[M-H]-	287.20502	173.5
[M+NH4]+	306.24612	191.3
[M+K]+	327.17546	174.8
[M+H-H2O]+	271.20956	168.1
[M+HCOO]-	333.21050	189.6
[M+CH3COO]-	347.22615	204.2
[M+Na-2H]-	309.18697	172.2
[M]+	288.21175	183.5
[M]-	288.21285	183.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe