CID 146035700

N-ethylcarboxyl-terbutryn

Structural Information

Molecular Formula

C₁₀H₁₇N₅O₂S

SMILES

CC(C)(C)NC1=NC(=NC(=N1)NCC(=O)O)SC

InChI

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

InChIKey

IKBUEYSUOKJGKM-UHFFFAOYSA-N

Compound name

2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 271.1103 Da
Monoisotopic Mass: 3.0
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	162.7
[M+Na]+	294.099518	169.7
[M-H]-	270.103024	161.3
[M+NH4]+	289.144123	174.6
[M+K]+	310.073458	166.0
[M+H-H2O]+	254.107560	154.8
[M+HCOO]-	316.108501	176.2
[M+CH3COO]-	330.124151	199.9
[M+Na-2H]-	292.084966	166.1
[M]+	271.10975142	164.6
[M]-	271.11084858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.