CID 80461712

1368920-70-0

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

C1CCC2=C(CC1)ON=C2CN

InChI

InChI=1S/C9H14N2O/c10-6-8-7-4-2-1-3-5-9(7)12-11-8/h1-6,10H2

InChIKey

XGHSOUVFYMJHIA-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.11061 Da
Monoisotopic Mass: 1.0
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]+	167.117886	131.9
[M+Na]+	189.099828	137.2
[M-H]-	165.103334	136.2
[M+NH4]+	184.144433	150.9
[M+K]+	205.073768	139.6
[M+H-H2O]+	149.107870	125.7
[M+HCOO]-	211.108811	152.0
[M+CH3COO]-	225.124461	144.4
[M+Na-2H]-	187.085276	137.9
[M]+	166.11006142	126.7
[M]-	166.11115858	126.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.