CID 16935

6-methylbenzo[a]pyrene

Structural Information

Molecular Formula
C21H14
SMILES
CC1=C2C=CC3=C4C2=C(C=CC4=CC=C3)C5=CC=CC=C15
InChI
InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
InChIKey
YFYHJNJCAGHSFA-UHFFFAOYSA-N
Compound name
6-methylbenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

27
Patents

266.10956 Da
Monoisotopic Mass

6.0
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