CID 441540

Adenine, 3-(3-methyl-2-butenyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₄N₅

SMILES

CC(=CC[N+]1=C2C(=C(N=C1)N)NC=N2)C

InChI

InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4H2,1-2H3,(H2,11,12,13)/p+1

InChIKey

PFLZGJUQPYLVMP-UHFFFAOYSA-O

Compound name

3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 204.12492 Da
Monoisotopic Mass: 1.5
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]+	205.13220	145.6
[M+Na]+	227.11414	155.6
[M-H]-	203.11764	144.3
[M+NH4]+	222.15874	161.2
[M+K]+	243.08808	145.2
[M+H-H2O]+	187.12218	140.0
[M+HCOO]-	249.12312	164.5
[M+CH3COO]-	263.13877	178.9
[M+Na-2H]-	225.09959	153.9
[M]+	204.12437	143.5
[M]-	204.12547	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe