CID 166637318

(hydroxy-tert-butyl)-irgarol

Structural Information

Molecular Formula

C₁₁H₁₉N₅OS

SMILES

CC(C)(CO)NC1=NC(=NC(=N1)NC2CC2)SC

InChI

InChI=1S/C11H19N5OS/c1-11(2,6-17)16-9-13-8(12-7-4-5-7)14-10(15-9)18-3/h7,17H,4-6H2,1-3H3,(H2,12,13,14,15,16)

InChIKey

HFCMSBLJLJOGGL-UHFFFAOYSA-N

Compound name

2-[[4-(cyclopropylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 269.13104 Da
Monoisotopic Mass: 1.9
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]+	270.138316	163.6
[M+Na]+	292.120258	172.1
[M-H]-	268.123764	165.8
[M+NH4]+	287.164863	171.2
[M+K]+	308.094198	165.9
[M+H-H2O]+	252.128300	155.4
[M+HCOO]-	314.129241	178.6
[M+CH3COO]-	328.144891	202.3
[M+Na-2H]-	290.105706	167.7
[M]+	269.13049142	167.0
[M]-	269.13158858	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.