CID 4714236

160816-43-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

C1COCCN1C(=O)C2=CC=C(C=C2)C(=O)O

InChI

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

InChIKey

BFTPXPCTGHARJF-UHFFFAOYSA-N

Compound name

4-(morpholine-4-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
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]+	236.09174	151.3
[M+Na]+	258.07368	162.3
[M+NH4]+	253.11828	157.7
[M+K]+	274.04762	158.3
[M-H]-	234.07718	154.0
[M+Na-2H]-	256.05913	156.3
[M]+	235.08391	153.3
[M]-	235.08501	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe