CID 177546073

Dehydrocarboxyethyl-simetryn

Structural Information

Molecular Formula

C₈H₁₅N₅O₂S

SMILES

CCN=C1NC(NC(=NCC(=O)O)N1)SC

InChI

InChI=1S/C8H15N5O2S/c1-3-9-6-11-7(10-4-5(14)15)13-8(12-6)16-2/h8H,3-4H2,1-2H3,(H,14,15)(H3,9,10,11,12,13)

InChIKey

BHQFSOKCRLLTDU-UHFFFAOYSA-N

Compound name

2-[(4-ethylimino-6-methylsulfanyl-1,3,5-triazinan-2-ylidene)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 245.09465 Da
Monoisotopic Mass: 0.0
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]+	246.101926	155.2
[M+Na]+	268.083868	159.9
[M-H]-	244.087374	151.3
[M+NH4]+	263.128473	166.9
[M+K]+	284.057808	155.0
[M+H-H2O]+	228.091910	147.5
[M+HCOO]-	290.092851	165.5
[M+CH3COO]-	304.108501	190.2
[M+Na-2H]-	266.069316	155.4
[M]+	245.09410142	149.6
[M]-	245.09519858	149.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.