CID 111733

Isodecyl 3-mercaptopropionate

Structural Information

Molecular Formula

C₁₃H₂₆O₂S

SMILES

CC(C)CCCCCCCOC(=O)CCS

InChI

InChI=1S/C13H26O2S/c1-12(2)8-6-4-3-5-7-10-15-13(14)9-11-16/h12,16H,3-11H2,1-2H3

InChIKey

QIKRYNCEAIKQEH-UHFFFAOYSA-N

Compound name

8-methylnonyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 246.16534 Da
Monoisotopic Mass: 4.5
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]+	247.17262	162.3
[M+Na]+	269.15456	166.3
[M-H]-	245.15806	161.5
[M+NH4]+	264.19916	180.3
[M+K]+	285.12850	164.4
[M+H-H2O]+	229.16260	156.1
[M+HCOO]-	291.16354	176.9
[M+CH3COO]-	305.17919	196.0
[M+Na-2H]-	267.14001	159.9
[M]+	246.16479	169.1
[M]-	246.16589	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe