CID 9543340

4,5-chrysenedicarboxylate

Structural Information

Molecular Formula
C20H12O4
SMILES
C1=CC=C2C3=C(C(=CC2=C1)C(=O)O)C4=C(C=CC=C4C(=O)O)C=C3
InChI
InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)
InChIKey
QBOGQZZZDOFBTQ-UHFFFAOYSA-N
Compound name
chrysene-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

316.07355 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08083 168.6
[M+Na]+ 339.06277 178.1
[M-H]- 315.06627 173.0
[M+NH4]+ 334.10737 184.4
[M+K]+ 355.03671 172.6
[M+H-H2O]+ 299.07081 161.1
[M+HCOO]- 361.07175 185.8
[M+CH3COO]- 375.08740 179.7
[M+Na-2H]- 337.04822 175.4
[M]+ 316.07300 170.7
[M]- 316.07410 170.7
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.