CID 362050

Nsc625558

Structural Information

Molecular Formula

C₁₆H₃₀O₃S

SMILES

C(CCCC1C(S1)CCCCCCO)CCCC(=O)O

InChI

InChI=1S/C16H30O3S/c17-13-9-5-4-7-11-15-14(20-15)10-6-2-1-3-8-12-16(18)19/h14-15,17H,1-13H2,(H,18,19)

InChIKey

ARJGPBKDKJIWBE-UHFFFAOYSA-N

Compound name

8-[3-(6-hydroxyhexyl)thiiran-2-yl]octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 302.19156 Da
Monoisotopic Mass: 4.3
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]+	303.19884	167.6
[M+Na]+	325.18078	172.2
[M-H]-	301.18428	167.9
[M+NH4]+	320.22538	177.4
[M+K]+	341.15472	166.5
[M+H-H2O]+	285.18882	160.6
[M+HCOO]-	347.18976	180.4
[M+CH3COO]-	361.20541	203.5
[M+Na-2H]-	323.16623	165.2
[M]+	302.19101	175.4
[M]-	302.19211	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe