CID 9543353

7,8-dihydropyrene-8-carboxylate

Structural Information

Molecular Formula
C17H12O2
SMILES
C1C=C2C=CC3=C4C2=C(C1C(=O)O)C=CC4=CC=C3
InChI
InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)
InChIKey
KJCULGPSFZKSBJ-UHFFFAOYSA-N
Compound name
1,2-dihydropyrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

248.08372 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09100 153.0
[M+Na]+ 271.07294 161.8
[M-H]- 247.07644 156.9
[M+NH4]+ 266.11754 173.0
[M+K]+ 287.04688 156.5
[M+H-H2O]+ 231.08098 145.9
[M+HCOO]- 293.08192 170.7
[M+CH3COO]- 307.09757 165.2
[M+Na-2H]- 269.05839 162.2
[M]+ 248.08317 154.8
[M]- 248.08427 154.8
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.