CID 44367

8-methylbenzo[a]pyrene

Structural Information

Molecular Formula
C21H14
SMILES
CC1=CC2=C(C=C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3
InChI
InChI=1S/C21H14/c1-13-5-9-18-17(11-13)12-16-7-6-14-3-2-4-15-8-10-19(18)21(16)20(14)15/h2-12H,1H3
InChIKey
DYXXRXZXTKRLFX-UHFFFAOYSA-N
Compound name
8-methylbenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17
Patents

266.10956 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.116836 160.1
[M+Na]+ 289.098778 171.7
[M-H]- 265.102284 166.8
[M+NH4]+ 284.143383 181.2
[M+K]+ 305.072718 164.2
[M+H-H2O]+ 249.106820 151.2
[M+HCOO]- 311.107761 180.5
[M+CH3COO]- 325.123411 173.1
[M+Na-2H]- 287.084226 172.2
[M]+ 266.10901142 164.8
[M]- 266.11010858 164.8
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