CID 131414

Ncs-382

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)O

InChI

InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)

InChIKey

UADPGHINQMWEAG-UHFFFAOYSA-N

Compound name

2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 79
References: 25
Patents: 218.0943 Da
Monoisotopic Mass: 1.5
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]+	219.10158	144.4
[M+Na]+	241.08352	153.6
[M+NH4]+	236.12812	151.3
[M+K]+	257.05746	149.8
[M-H]-	217.08702	145.0
[M+Na-2H]-	239.06897	148.4
[M]+	218.09375	145.7
[M]-	218.09485	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe