CID 13232475

87691-89-2

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

C1CN(CCN1)C2=NOC3=CC=CC=C32

InChI

InChI=1S/C11H13N3O/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChIKey

ZDFQBFVFCPABKQ-UHFFFAOYSA-N

Compound name

3-piperazin-1-yl-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 350
Patents: 203.10587 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]+	204.11315	142.5
[M+Na]+	226.09509	150.4
[M-H]-	202.09859	145.1
[M+NH4]+	221.13969	158.0
[M+K]+	242.06903	147.1
[M+H-H2O]+	186.10313	133.6
[M+HCOO]-	248.10407	159.4
[M+CH3COO]-	262.11972	154.2
[M+Na-2H]-	224.08054	149.6
[M]+	203.10532	139.3
[M]-	203.10642	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe