CID 30544

6-(hydroxymethyl)benzo[a]pyrene

Structural Information

Molecular Formula
C21H14O
SMILES
C1=CC=C2C(=C1)C3=C4C(=C2CO)C=CC5=CC=CC(=C54)C=C3
InChI
InChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2
InChIKey
FJQLVOHCPDYIFE-UHFFFAOYSA-N
Compound name
benzo[b]pyren-6-ylmethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

3
Patents

282.10446 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.111736 163.4
[M+Na]+ 305.093678 174.4
[M-H]- 281.097184 168.8
[M+NH4]+ 300.138283 183.1
[M+K]+ 321.067618 166.9
[M+H-H2O]+ 265.101720 154.7
[M+HCOO]- 327.102661 182.5
[M+CH3COO]- 341.118311 175.6
[M+Na-2H]- 303.079126 175.3
[M]+ 282.10391142 167.9
[M]- 282.10500858 167.9
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