CID 20207907

O-hexyl-n-ethoxy carbonylthiocarbamate

Structural Information

Molecular Formula

C₁₀H₁₉NO₃S

SMILES

CCCCCCOC(=S)NC(=O)OCC

InChI

InChI=1S/C10H19NO3S/c1-3-5-6-7-8-14-10(15)11-9(12)13-4-2/h3-8H2,1-2H3,(H,11,12,15)

InChIKey

VCBRWVPMRNZCFS-UHFFFAOYSA-N

Compound name

ethyl N-hexoxycarbothioylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.10857 Da
Monoisotopic Mass: 3.4
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]+	234.115846	155.5
[M+Na]+	256.097788	160.2
[M-H]-	232.101294	155.2
[M+NH4]+	251.142393	173.6
[M+K]+	272.071728	158.8
[M+H-H2O]+	216.105830	149.2
[M+HCOO]-	278.106771	172.5
[M+CH3COO]-	292.122421	190.9
[M+Na-2H]-	254.083236	155.1
[M]+	233.10802142	160.8
[M]-	233.10911858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe