CID 3025406

Undecanoic acid, 11-isopropylthio-

Structural Information

Molecular Formula

C₁₄H₂₈O₂S

SMILES

CC(C)SCCCCCCCCCCC(=O)O

InChI

InChI=1S/C14H28O2S/c1-13(2)17-12-10-8-6-4-3-5-7-9-11-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChIKey

PKEPWUXLPFTMSN-UHFFFAOYSA-N

Compound name

11-propan-2-ylsulfanylundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 260.181 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]+	261.18828	166.8
[M+Na]+	283.17022	169.8
[M-H]-	259.17372	164.3
[M+NH4]+	278.21482	183.4
[M+K]+	299.14416	166.7
[M+H-H2O]+	243.17826	160.6
[M+HCOO]-	305.17920	179.6
[M+CH3COO]-	319.19485	197.0
[M+Na-2H]-	281.15567	163.5
[M]+	260.18045	172.1
[M]-	260.18155	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe