CID 9543344

Chrysene-5-carboxylate

Structural Information

Molecular Formula
C19H12O2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=CC=C4)C(=O)O
InChI
InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)
InChIKey
VIHCWMSLKDZZNU-UHFFFAOYSA-N
Compound name
chrysene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

272.08374 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09102 158.7
[M+Na]+ 295.07296 168.8
[M-H]- 271.07646 164.3
[M+NH4]+ 290.11756 177.2
[M+K]+ 311.04690 162.5
[M+H-H2O]+ 255.08100 151.1
[M+HCOO]- 317.08194 178.5
[M+CH3COO]- 331.09759 171.1
[M+Na-2H]- 293.05841 168.0
[M]+ 272.08319 160.3
[M]- 272.08429 160.3
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

patents stripe