CID 102658

1622-67-9

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC1=NC=C2COC(OCC2=C1O)C(C)C

InChI

InChI=1S/C12H17NO3/c1-7(2)12-15-5-9-4-13-8(3)11(14)10(9)6-16-12/h4,7,12,14H,5-6H2,1-3H3

InChIKey

JTDBGJWBSDBUQB-UHFFFAOYSA-N

Compound name

8-methyl-3-propan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 13
Patents: 223.12085 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]+	224.128126	144.8
[M+Na]+	246.110068	151.0
[M-H]-	222.113574	149.3
[M+NH4]+	241.154673	159.1
[M+K]+	262.084008	155.4
[M+H-H2O]+	206.118110	139.0
[M+HCOO]-	268.119051	160.1
[M+CH3COO]-	282.134701	190.6
[M+Na-2H]-	244.095516	150.4
[M]+	223.12030142	143.4
[M]-	223.12139858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe