CID 2756769

262614-64-2

Structural Information

Molecular Formula

C₁₃H₁₇NO₅

SMILES

CC(C)(C)OC(=O)NC1=C(C=C(C=C1)OC)C(=O)O

InChI

InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16)

InChIKey

JBXGOBGRVPAQEQ-UHFFFAOYSA-N

Compound name

5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 267.1107 Da
Monoisotopic Mass: 2.5
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]+	268.11798	158.7
[M+Na]+	290.09992	165.3
[M-H]-	266.10342	161.4
[M+NH4]+	285.14452	174.5
[M+K]+	306.07386	164.8
[M+H-H2O]+	250.10796	152.8
[M+HCOO]-	312.10890	179.5
[M+CH3COO]-	326.12455	197.0
[M+Na-2H]-	288.08537	162.0
[M]+	267.11015	162.1
[M]-	267.11125	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe