CID 4337747

Schembl12162755

Structural Information

Molecular Formula

C₁₅H₁₅NO

SMILES

CC1=CC=C(C=C1)N2CC3=CC=CC=C3OC2

InChI

InChI=1S/C15H15NO/c1-12-6-8-14(9-7-12)16-10-13-4-2-3-5-15(13)17-11-16/h2-9H,10-11H2,1H3

InChIKey

IISKPZHYLUEHSJ-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 225.11537 Da
Monoisotopic Mass: 3.7
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]+	226.12265	149.8
[M+Na]+	248.10459	157.5
[M-H]-	224.10809	156.4
[M+NH4]+	243.14919	166.2
[M+K]+	264.07853	154.3
[M+H-H2O]+	208.11263	141.4
[M+HCOO]-	270.11357	168.8
[M+CH3COO]-	284.12922	162.2
[M+Na-2H]-	246.09004	157.7
[M]+	225.11482	148.3
[M]-	225.11592	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe