CID 44360

63041-32-7

Structural Information

Molecular Formula
C22H12O4
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5C(=O)O)C(=O)O)C=C2
InChI
InChI=1S/C22H12O4/c23-21(24)16-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-17(14)20(16)22(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKey
AZMKWVGMUFVPQI-UHFFFAOYSA-N
Compound name
benzo[a]pyrene-7,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.07355 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08083 176.3
[M+Na]+ 363.06277 186.1
[M-H]- 339.06627 180.4
[M+NH4]+ 358.10737 192.4
[M+K]+ 379.03671 180.4
[M+H-H2O]+ 323.07081 167.7
[M+HCOO]- 385.07175 192.0
[M+CH3COO]- 399.08740 186.9
[M+Na-2H]- 361.04822 184.7
[M]+ 340.07300 181.5
[M]- 340.07410 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.