CID 6455096

Benzo[a]pyrene-11,12-diol

Structural Information

Molecular Formula
C20H12O2
SMILES
C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C(=C(C5=CC=C4)O)O
InChI
InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H
InChIKey
PDJGMYRLJBMBHN-UHFFFAOYSA-N
Compound name
benzo[a]pyrene-11,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

284.08374 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.091016 162.5
[M+Na]+ 307.072958 174.3
[M-H]- 283.076464 167.2
[M+NH4]+ 302.117563 181.7
[M+K]+ 323.046898 167.2
[M+H-H2O]+ 267.081000 154.5
[M+HCOO]- 329.081941 180.6
[M+CH3COO]- 343.097591 174.7
[M+Na-2H]- 305.058406 174.1
[M]+ 284.08319142 167.0
[M]- 284.08428858 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe