CID 177546075

Dehydrohydroxyethyl-simetryn

Structural Information

Molecular Formula

C₈H₁₇N₅OS

SMILES

CCN=C1NC(NC(=NCCO)N1)SC

InChI

InChI=1S/C8H17N5OS/c1-3-9-6-11-7(10-4-5-14)13-8(12-6)15-2/h8,14H,3-5H2,1-2H3,(H3,9,10,11,12,13)

InChIKey

CPRGZMYHNXPRDA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 231.11539 Da
Monoisotopic Mass: -0.4
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]+	232.122666	152.7
[M+Na]+	254.104608	157.6
[M-H]-	230.108114	148.7
[M+NH4]+	249.149213	165.3
[M+K]+	270.078548	152.3
[M+H-H2O]+	214.112650	145.0
[M+HCOO]-	276.113591	163.6
[M+CH3COO]-	290.129241	187.8
[M+Na-2H]-	252.090056	153.9
[M]+	231.11484142	147.0
[M]-	231.11593858	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.