CID 97270

5698-99-7

Structural Information

Molecular Formula

C₁₄H₁₀O₄

SMILES

C1CC2=CC=C(C3=C(C=CC1=C23)C(=O)O)C(=O)O

InChI

InChI=1S/C14H10O4/c15-13(16)9-5-3-7-1-2-8-4-6-10(14(17)18)12(9)11(7)8/h3-6H,1-2H2,(H,15,16)(H,17,18)

InChIKey

MCTYNCQPNKIMCL-UHFFFAOYSA-N

Compound name

1,2-dihydroacenaphthylene-5,6-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 242.0579 Da
Monoisotopic Mass: 2.5
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]+	243.065176	150.8
[M+Na]+	265.047118	159.0
[M-H]-	241.050624	153.4
[M+NH4]+	260.091723	171.0
[M+K]+	281.021058	155.4
[M+H-H2O]+	225.055160	145.9
[M+HCOO]-	287.056101	168.7
[M+CH3COO]-	301.071751	190.0
[M+Na-2H]-	263.032566	154.3
[M]+	242.05735142	151.8
[M]-	242.05844858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe