CID 9856525

Camelinin

Structural Information

Molecular Formula

C₁₂H₂₃NOS₂

SMILES

CS(=O)CCCCCCCCCCN=C=S

InChI

InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3

InChIKey

BULCNSNGNSSTBP-UHFFFAOYSA-N

Compound name

1-isothiocyanato-10-methylsulfinyldecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 261.1221 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]+	262.12938	159.9
[M+Na]+	284.11132	164.5
[M-H]-	260.11482	160.2
[M+NH4]+	279.15592	177.5
[M+K]+	300.08526	159.7
[M+H-H2O]+	244.11936	152.9
[M+HCOO]-	306.12030	172.3
[M+CH3COO]-	320.13595	200.6
[M+Na-2H]-	282.09677	157.8
[M]+	261.12155	165.6
[M]-	261.12265	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe