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
1
Annotation Hits

0
References

8
Patents

298.09937 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10665 166.8
[M+Na]+ 321.08859 177.5
[M-H]- 297.09209 172.2
[M+NH4]+ 316.13319 185.7
[M+K]+ 337.06253 170.8
[M+H-H2O]+ 281.09663 157.9
[M+HCOO]- 343.09757 186.0
[M+CH3COO]- 357.11322 178.8
[M+Na-2H]- 319.07404 178.7
[M]+ 298.09882 172.7
[M]- 298.09992 172.7
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