CID 88923056

Hydroxymethoxybenzo(a)pyrene

Structural Information

Molecular Formula

C₂₁H₁₄O₂

SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)OCO)C=C3

InChI

InChI=1S/C21H14O2/c22-12-23-19-10-7-13-5-6-15-11-14-3-1-2-4-16(14)17-8-9-18(19)20(13)21(15)17/h1-11,22H,12H2

InChIKey

ZATXWMNEYASVFA-UHFFFAOYSA-N

Compound name

benzo[a]pyren-1-yloxymethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 298.09937 Da
Monoisotopic Mass: 5.7
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]+	299.106646	166.8
[M+Na]+	321.088588	177.5
[M-H]-	297.092094	172.2
[M+NH4]+	316.133193	185.7
[M+K]+	337.062528	170.8
[M+H-H2O]+	281.096630	157.9
[M+HCOO]-	343.097571	186.0
[M+CH3COO]-	357.113221	178.8
[M+Na-2H]-	319.074036	178.7
[M]+	298.09882142	172.7
[M]-	298.09991858	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe