CID 146138

90158-59-1

Structural Information

Molecular Formula

C₁₆H₁₃NO₄

SMILES

CC1=NC2=C(C=CC(=C2)C(=O)O)OC3=C1C=CC(=C3)OC

InChI

InChI=1S/C16H13NO4/c1-9-12-5-4-11(20-2)8-15(12)21-14-6-3-10(16(18)19)7-13(14)17-9/h3-8H,1-2H3,(H,18,19)

InChIKey

JTZGDJSJVQONAV-UHFFFAOYSA-N

Compound name

9-methoxy-6-methylbenzo[b][1,4]benzoxazepine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 38
Patents: 283.08447 Da
Monoisotopic Mass: 2.4
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]+	284.091746	159.4
[M+Na]+	306.073688	168.5
[M-H]-	282.077194	165.2
[M+NH4]+	301.118293	173.8
[M+K]+	322.047628	170.7
[M+H-H2O]+	266.081730	153.6
[M+HCOO]-	328.082671	177.3
[M+CH3COO]-	342.098321	171.5
[M+Na-2H]-	304.059136	166.4
[M]+	283.08392142	161.5
[M]-	283.08501858	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe