CID 394864

Nsc698953

Structural Information

Molecular Formula

C₁₃H₁₆Cl₂N₄

SMILES

C1C2CC3CC1CC(C2)(C3)NC4=NC(=NC(=N4)Cl)Cl

InChI

InChI=1S/C13H16Cl2N4/c14-10-16-11(15)18-12(17-10)19-13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H,16,17,18,19)

InChIKey

IPMAYRSAULHSBP-UHFFFAOYSA-N

Compound name

N-(1-adamantyl)-4,6-dichloro-1,3,5-triazin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 298.0752 Da
Monoisotopic Mass: 4.9
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]+	299.08248	161.5
[M+Na]+	321.06442	166.9
[M-H]-	297.06792	155.5
[M+NH4]+	316.10902	180.7
[M+K]+	337.03836	161.4
[M+H-H2O]+	281.07246	152.5
[M+HCOO]-	343.07340	158.5
[M+CH3COO]-	357.08905	168.5
[M+Na-2H]-	319.04987	172.5
[M]+	298.07465	163.6
[M]-	298.07575	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe