CID 2813386

Maybridge3_002649

Structural Information

Molecular Formula

C₁₈H₁₃NO₅

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C18H13NO5/c1-10-8-16(20)24-15-9-11(6-7-12(10)15)19-17(21)13-4-2-3-5-14(13)18(22)23/h2-9H,1H3,(H,19,21)(H,22,23)

InChIKey

JNTKEAMBUQPWJO-UHFFFAOYSA-N

Compound name

2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2
Patents: 323.07938 Da
Monoisotopic Mass: 2.6
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]+	324.086656	171.4
[M+Na]+	346.068598	179.8
[M-H]-	322.072104	179.2
[M+NH4]+	341.113203	184.1
[M+K]+	362.042538	177.3
[M+H-H2O]+	306.076640	163.2
[M+HCOO]-	368.077581	192.2
[M+CH3COO]-	382.093231	209.1
[M+Na-2H]-	344.054046	176.2
[M]+	323.07883142	174.1
[M]-	323.07992858	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe