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
1
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]+ 267.11684 160.1
[M+Na]+ 289.09878 171.7
[M-H]- 265.10228 166.8
[M+NH4]+ 284.14338 181.2
[M+K]+ 305.07272 164.2
[M+H-H2O]+ 249.10682 151.2
[M+HCOO]- 311.10776 180.5
[M+CH3COO]- 325.12341 173.1
[M+Na-2H]- 287.08423 172.2
[M]+ 266.10901 164.8
[M]- 266.11011 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.