CID 19296

3655-88-7

Structural Information

Molecular Formula

C₆H₁₀N₂O₂S₂

SMILES

CN1CN(CSC1=S)CC(=O)O

InChI

InChI=1S/C6H10N2O2S2/c1-7-3-8(2-5(9)10)4-12-6(7)11/h2-4H2,1H3,(H,9,10)

InChIKey

RNEWOGXVMQIGRH-UHFFFAOYSA-N

Compound name

2-(5-methyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1827
Patents: 206.01837 Da
Monoisotopic Mass: -1.4
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]+	207.02565	139.8
[M+Na]+	229.00759	146.8
[M-H]-	205.01109	138.8
[M+NH4]+	224.05219	156.0
[M+K]+	244.98153	142.9
[M+H-H2O]+	189.01563	133.9
[M+HCOO]-	251.01657	145.7
[M+CH3COO]-	265.03222	180.4
[M+Na-2H]-	226.99304	138.2
[M]+	206.01782	138.1
[M]-	206.01892	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe