CID 9543344

Chrysene-5-carboxylate

Structural Information

Molecular Formula

C₁₉H₁₂O₂

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=CC=C4)C(=O)O

InChI

InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)

InChIKey

VIHCWMSLKDZZNU-UHFFFAOYSA-N

Compound name

chrysene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 7
Patents: 272.08374 Da
Monoisotopic Mass: 5.6
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]+	273.091016	158.7
[M+Na]+	295.072958	168.8
[M-H]-	271.076464	164.3
[M+NH4]+	290.117563	177.2
[M+K]+	311.046898	162.5
[M+H-H2O]+	255.081000	151.1
[M+HCOO]-	317.081941	178.5
[M+CH3COO]-	331.097591	171.1
[M+Na-2H]-	293.058406	168.0
[M]+	272.08319142	160.3
[M]-	272.08428858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe