CID 44368

7-methylbenzo[a]pyrene

Structural Information

Molecular Formula
C21H14
SMILES
CC1=C2C=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4
InChI
InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3
InChIKey
PYVWGNPFWVQISD-UHFFFAOYSA-N
Compound name
7-methylbenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

169
Patents

266.10956 Da
Monoisotopic Mass

6.9
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

patents stripe