CID 98708

Methyl (((methoxycarbonyl)amino)(methylthio)methylene)carbamate

Structural Information

Molecular Formula

C₆H₁₀N₂O₄S

SMILES

COC(=O)NC(=NC(=O)OC)SC

InChI

InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)

InChIKey

KHBXLYPOXVQKJG-UHFFFAOYSA-N

Compound name

methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 446
Patents: 206.03613 Da
Monoisotopic Mass: 1.7
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]+	207.04341	143.9
[M+Na]+	229.02535	149.8
[M-H]-	205.02885	145.7
[M+NH4]+	224.06995	163.3
[M+K]+	244.99929	150.6
[M+H-H2O]+	189.03339	137.5
[M+HCOO]-	251.03433	164.0
[M+CH3COO]-	265.04998	186.6
[M+Na-2H]-	227.01080	145.3
[M]+	206.03558	148.5
[M]-	206.03668	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe