CID 14251376

S-demethyl-terbutryn

Structural Information

Molecular Formula

C₉H₁₇N₅S

SMILES

CCNC1=NC(=S)N=C(N1)NC(C)(C)C

InChI

InChI=1S/C9H17N5S/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)

InChIKey

XDRGNXNWMORVQP-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.12047 Da
Monoisotopic Mass: 0.9
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]+	228.127746	153.0
[M+Na]+	250.109688	161.2
[M-H]-	226.113194	151.8
[M+NH4]+	245.154293	167.0
[M+K]+	266.083628	156.1
[M+H-H2O]+	210.117730	145.5
[M+HCOO]-	272.118671	167.4
[M+CH3COO]-	286.134321	191.8
[M+Na-2H]-	248.095136	157.4
[M]+	227.11992142	152.4
[M]-	227.12101858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe