CID 110189337

T-butylcarboxyl-terbutryn

Structural Information

Molecular Formula

C₁₀H₁₇N₅O₂S

SMILES

CCNC1=NC(=NC(=N1)SC)NC(C)(C)C(=O)O

InChI

InChI=1S/C10H17N5O2S/c1-5-11-7-12-8(14-9(13-7)18-4)15-10(2,3)6(16)17/h5H2,1-4H3,(H,16,17)(H2,11,12,13,14,15)

InChIKey

CDSBNAYVVOJBLG-UHFFFAOYSA-N

Compound name

2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 271.1103 Da
Monoisotopic Mass: 2.0
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]+	272.117576	162.3
[M+Na]+	294.099518	169.2
[M-H]-	270.103024	160.9
[M+NH4]+	289.144123	174.1
[M+K]+	310.073458	165.6
[M+H-H2O]+	254.107560	154.4
[M+HCOO]-	316.108501	175.8
[M+CH3COO]-	330.124151	200.5
[M+Na-2H]-	292.084966	165.8
[M]+	271.10975142	164.4
[M]-	271.11084858	164.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.