CID 52295

73728-40-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

C1COCCN1C(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)

InChIKey

QXNQMHHGQWNYFY-UHFFFAOYSA-N

Compound name

2-(morpholine-4-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 235.08446 Da
Monoisotopic Mass: 0.5
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]+	236.091736	150.6
[M+Na]+	258.073678	155.5
[M-H]-	234.077184	154.6
[M+NH4]+	253.118283	164.2
[M+K]+	274.047618	154.7
[M+H-H2O]+	218.081720	142.8
[M+HCOO]-	280.082661	166.9
[M+CH3COO]-	294.098311	186.2
[M+Na-2H]-	256.059126	154.2
[M]+	235.08391142	147.4
[M]-	235.08500858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe