CID 10398567

518026-56-7

Structural Information

Molecular Formula

C₇H₁₂N₂O₂S₂

SMILES

CCN1CN(C(=S)SC1)CC(=O)O

InChI

InChI=1S/C7H12N2O2S2/c1-2-8-4-9(3-6(10)11)7(12)13-5-8/h2-5H2,1H3,(H,10,11)

InChIKey

MGBAGUKJIQEWOE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 220.03403 Da
Monoisotopic Mass: -1.0
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]+	221.04131	143.8
[M+Na]+	243.02325	150.5
[M-H]-	219.02675	142.6
[M+NH4]+	238.06785	159.5
[M+K]+	258.99719	146.3
[M+H-H2O]+	203.03129	137.7
[M+HCOO]-	265.03223	149.4
[M+CH3COO]-	279.04788	183.3
[M+Na-2H]-	241.00870	141.9
[M]+	220.03348	142.5
[M]-	220.03458	142.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.