CID 20163409

Pentadecane-7-thiol

Structural Information

Molecular Formula

C₁₅H₃₂S

SMILES

CCCCCCCCC(CCCCCC)S

InChI

InChI=1S/C15H32S/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h15-16H,3-14H2,1-2H3

InChIKey

NBXRDXZMQMJINQ-UHFFFAOYSA-N

Compound name

pentadecane-7-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 244.22247 Da
Monoisotopic Mass: 7.4
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]+	245.22975	164.5
[M+Na]+	267.21169	167.8
[M-H]-	243.21519	163.4
[M+NH4]+	262.25629	182.9
[M+K]+	283.18563	164.7
[M+H-H2O]+	227.21973	158.3
[M+HCOO]-	289.22067	178.9
[M+CH3COO]-	303.23632	199.1
[M+Na-2H]-	265.19714	162.2
[M]+	244.22192	170.6
[M]-	244.22302	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe