CID 97714

6272-55-5

Structural Information

Molecular Formula

C₂₀H₁₆O

SMILES

C1CC(C2=C(C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O

InChI

InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2

InChIKey

VKUQFYXBPGXTKI-UHFFFAOYSA-N

Compound name

7,8,9,10-tetrahydrobenzo[a]pyren-7-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 10
Patents: 272.12012 Da
Monoisotopic Mass: 4.9
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]+	273.12740	159.5
[M+Na]+	295.10934	168.0
[M-H]-	271.11284	163.9
[M+NH4]+	290.15394	179.4
[M+K]+	311.08328	161.0
[M+H-H2O]+	255.11738	151.1
[M+HCOO]-	317.11832	174.8
[M+CH3COO]-	331.13397	170.7
[M+Na-2H]-	293.09479	169.1
[M]+	272.11957	159.5
[M]-	272.12067	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe