CID 110178272

Atz-hcl+cys

Structural Information

Molecular Formula

C₁₁H₂₀N₆O₂S

SMILES

CCNC1=NC(=NC(=N1)SCC(C(=O)O)N)NC(C)C

InChI

InChI=1S/C11H20N6O2S/c1-4-13-9-15-10(14-6(2)3)17-11(16-9)20-5-7(12)8(18)19/h6-7H,4-5,12H2,1-3H3,(H,18,19)(H2,13,14,15,16,17)

InChIKey

KKXRSEMNAIBSGA-UHFFFAOYSA-N

Compound name

2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 300.13684 Da
Monoisotopic Mass: -1.0
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]+	301.144116	167.9
[M+Na]+	323.126058	172.6
[M-H]-	299.129564	165.8
[M+NH4]+	318.170663	177.7
[M+K]+	339.099998	169.0
[M+H-H2O]+	283.134100	159.0
[M+HCOO]-	345.135041	181.1
[M+CH3COO]-	359.150691	209.8
[M+Na-2H]-	321.111506	167.9
[M]+	300.13629142	168.0
[M]-	300.13738858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.