CID 2312645

2-{5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol

Structural Information

Molecular Formula

C₁₃H₁₅N₃O

SMILES

C1CCC2=NN=C(N2CC1)C3=CC=CC=C3O

InChI

InChI=1S/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2

InChIKey

XOMBXKRLKULZBZ-UHFFFAOYSA-N

Compound name

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 229.1215 Da
Monoisotopic Mass: 1.8
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]+	230.128776	150.9
[M+Na]+	252.110718	157.7
[M-H]-	228.114224	154.4
[M+NH4]+	247.155323	165.9
[M+K]+	268.084658	156.7
[M+H-H2O]+	212.118760	141.6
[M+HCOO]-	274.119701	167.6
[M+CH3COO]-	288.135351	161.6
[M+Na-2H]-	250.096166	155.3
[M]+	229.12095142	145.4
[M]-	229.12204858	145.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.