CID 22234888

39142-36-4

Structural Information

Molecular Formula

C₁₀H₁₉NO₃S

SMILES

CCCCOC(=O)NC(=S)OCCCC

InChI

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

InChIKey

CUCGTSHQTHNGOI-UHFFFAOYSA-N

Compound name

butyl N-butoxycarbothioylcarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 25
Patents: 233.10857 Da
Monoisotopic Mass: 3.2
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]+	234.11585	155.5
[M+Na]+	256.09779	160.2
[M-H]-	232.10129	155.2
[M+NH4]+	251.14239	173.6
[M+K]+	272.07173	158.8
[M+H-H2O]+	216.10583	149.2
[M+HCOO]-	278.10677	172.5
[M+CH3COO]-	292.12242	190.9
[M+Na-2H]-	254.08324	155.1
[M]+	233.10802	160.8
[M]-	233.10912	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe