CID 34476

Thiocarboxime

Structural Information

Molecular Formula

C₇H₁₁N₃O₂S

SMILES

CC(=NOC(=O)NC)SCCC#N

InChI

InChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)

InChIKey

IWRFWZPCCDGEFJ-UHFFFAOYSA-N

Compound name

2-cyanoethyl N-(methylcarbamoyloxy)ethanimidothioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5837
Patents: 201.0572 Da
Monoisotopic Mass: 0.3
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]+	202.064476	146.8
[M+Na]+	224.046418	154.1
[M-H]-	200.049924	149.0
[M+NH4]+	219.091023	164.5
[M+K]+	240.020358	154.5
[M+H-H2O]+	184.054460	133.9
[M+HCOO]-	246.055401	163.4
[M+CH3COO]-	260.071051	200.3
[M+Na-2H]-	222.031866	148.6
[M]+	201.05665142	145.1
[M]-	201.05774858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe