CID 85703665

Dimethoxybenzo[a]pyrene

Structural Information

Molecular Formula

C₂₂H₁₆O₂

SMILES

COC1=C(C2=C3C(=C1)C=CC4=CC5=CC=CC=C5C(=C43)C=C2)OC

InChI

InChI=1S/C22H16O2/c1-23-19-12-15-8-7-14-11-13-5-3-4-6-16(13)17-9-10-18(22(19)24-2)21(15)20(14)17/h3-12H,1-2H3

InChIKey

SZHRLHSZNKEFFO-UHFFFAOYSA-N

Compound name

1,2-dimethoxybenzo[a]pyrene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 312.11502 Da
Monoisotopic Mass: 6.2
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]+	313.122296	173.0
[M+Na]+	335.104238	184.4
[M-H]-	311.107744	179.8
[M+NH4]+	330.148843	192.2
[M+K]+	351.078178	178.4
[M+H-H2O]+	295.112280	163.4
[M+HCOO]-	357.113221	193.1
[M+CH3COO]-	371.128871	185.3
[M+Na-2H]-	333.089686	183.8
[M]+	312.11447142	181.1
[M]-	312.11556858	181.1

Literature stripe

literature stripe

Patent stripe

patents stripe