CID 29528

19281-37-9

Structural Information

Molecular Formula

C₁₄H₁₁NO₃

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=C(C(=O)C=C2)O

InChI

InChI=1S/C14H11NO3/c16-12-8-6-11(7-9-13(12)17)15-14(18)10-4-2-1-3-5-10/h1-9H,(H,15,18)(H,16,17)

InChIKey

VJYMHMURUDYNNO-UHFFFAOYSA-N

Compound name

N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 241.0739 Da
Monoisotopic Mass: 2.0
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]+	242.081176	150.5
[M+Na]+	264.063118	156.1
[M-H]-	240.066624	157.5
[M+NH4]+	259.107723	165.9
[M+K]+	280.037058	158.2
[M+H-H2O]+	224.071160	144.7
[M+HCOO]-	286.072101	173.7
[M+CH3COO]-	300.087751	192.6
[M+Na-2H]-	262.048566	155.5
[M]+	241.07335142	147.0
[M]-	241.07444858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe