CID 44392

10-methylbenzo[a]pyrene

Structural Information

Molecular Formula
C21H14
SMILES
CC1=C2C3=C4C(=CC2=CC=C1)C=CC5=C4C(=CC=C5)C=C3
InChI
InChI=1S/C21H14/c1-13-4-2-7-16-12-17-9-8-14-5-3-6-15-10-11-18(19(13)16)21(17)20(14)15/h2-12H,1H3
InChIKey
COOUMHVNORGIOH-UHFFFAOYSA-N
Compound name
10-methylbenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

266.10956 Da
Monoisotopic Mass

6.6
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

No patent data available for this compound.