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

literature stripe

Patent stripe

patents stripe