CID 3052877

Carbamodithioic acid, 2-pyridinyl-, 4-methyl-2-oxopentyl ester

Structural Information

Molecular Formula

C₁₂H₁₆N₂OS₂

SMILES

CC(C)CC(=O)CSC(=S)NC1=CC=CC=N1

InChI

InChI=1S/C12H16N2OS2/c1-9(2)7-10(15)8-17-12(16)14-11-5-3-4-6-13-11/h3-6,9H,7-8H2,1-2H3,(H,13,14,16)

InChIKey

ZPBAIOUKQZWXAF-UHFFFAOYSA-N

Compound name

(4-methyl-2-oxopentyl) N-pyridin-2-ylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.0704 Da
Monoisotopic Mass: 2.9
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]+	269.077676	158.7
[M+Na]+	291.059618	163.8
[M-H]-	267.063124	160.0
[M+NH4]+	286.104223	173.8
[M+K]+	307.033558	158.9
[M+H-H2O]+	251.067660	151.3
[M+HCOO]-	313.068601	168.2
[M+CH3COO]-	327.084251	197.6
[M+Na-2H]-	289.045066	157.4
[M]+	268.06985142	160.2
[M]-	268.07094858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe