CID 3034067

Uypngywoklgxgm-uhfffaoysa-l

Structural Information

Molecular Formula

C₅H₁₁NS₂

SMILES

CCCCNC(=S)S

InChI

InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)

InChIKey

IEQPZXXXPVAXRJ-UHFFFAOYSA-N

Compound name

butylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 234
Patents: 149.0333 Da
Monoisotopic Mass: 2.0
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]+	150.04058	128.1
[M+Na]+	172.02252	134.8
[M-H]-	148.02602	128.3
[M+NH4]+	167.06712	149.6
[M+K]+	187.99646	131.7
[M+H-H2O]+	132.03056	122.8
[M+HCOO]-	194.03150	140.5
[M+CH3COO]-	208.04715	177.1
[M+Na-2H]-	170.00797	128.7
[M]+	149.03275	129.4
[M]-	149.03385	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe