CID 85604833

16-mercaptohexadecanamide

Structural Information

Molecular Formula

C₁₆H₃₃NOS

SMILES

C(CCCCCCCC(=O)N)CCCCCCCS

InChI

InChI=1S/C16H33NOS/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19/h19H,1-15H2,(H2,17,18)

InChIKey

PIJCUJXBPYCINA-UHFFFAOYSA-N

Compound name

16-sulfanylhexadecanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 287.22827 Da
Monoisotopic Mass: 5.8
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]+	288.23555	175.1
[M+Na]+	310.21749	177.1
[M-H]-	286.22099	172.9
[M+NH4]+	305.26209	190.7
[M+K]+	326.19143	173.0
[M+H-H2O]+	270.22553	167.9
[M+HCOO]-	332.22647	189.8
[M+CH3COO]-	346.24212	207.1
[M+Na-2H]-	308.20294	171.7
[M]+	287.22772	180.3
[M]-	287.22882	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe