CID 9543342

Chrysene-4-carboxylate

Structural Information

Molecular Formula
C19H12O2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=CC4=CC=CC=C34)C(=O)O
InChI
InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)
InChIKey
IWNPACVXSUBITM-UHFFFAOYSA-N
Compound name
chrysene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

272.08374 Da
Monoisotopic Mass

5.2
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

literature stripe

Patent stripe

patents stripe