CID 9319

2-thiocyanatoethyl laurate

Structural Information

Molecular Formula

C₁₅H₂₇NO₂S

SMILES

CCCCCCCCCCCC(=O)OCCSC#N

InChI

InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3

InChIKey

DXTLBEQSVNRVKT-UHFFFAOYSA-N

Compound name

2-thiocyanatoethyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2353
Patents: 285.17624 Da
Monoisotopic Mass: 6.0
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]+	286.18352	166.9
[M+Na]+	308.16546	172.8
[M-H]-	284.16896	167.1
[M+NH4]+	303.21006	182.1
[M+K]+	324.13940	170.5
[M+H-H2O]+	268.17350	154.2
[M+HCOO]-	330.17444	179.5
[M+CH3COO]-	344.19009	212.4
[M+Na-2H]-	306.15091	165.9
[M]+	285.17569	169.7
[M]-	285.17679	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe