CID 44393

7,10-dimethylbenzo[a]pyrene

Structural Information

Molecular Formula
C22H16
SMILES
CC1=C2C=C3C=CC4=C5C3=C(C2=C(C=C1)C)C=CC5=CC=C4
InChI
InChI=1S/C22H16/c1-13-6-7-14(2)20-18-11-10-16-5-3-4-15-8-9-17(12-19(13)20)22(18)21(15)16/h3-12H,1-2H3
InChIKey
XTPGPUORAJUZLH-UHFFFAOYSA-N
Compound name
7,10-dimethylbenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1252 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13248 165.6
[M+Na]+ 303.11442 177.6
[M-H]- 279.11792 172.5
[M+NH4]+ 298.15902 186.4
[M+K]+ 319.08836 170.0
[M+H-H2O]+ 263.12246 156.6
[M+HCOO]- 325.12340 185.6
[M+CH3COO]- 339.13905 178.4
[M+Na-2H]- 301.09987 176.4
[M]+ 280.12465 171.0
[M]- 280.12575 171.0
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.