CID 4614666

4-carboxy[2.2]paracyclophane

Structural Information

Molecular Formula
C17H16O2
SMILES
C1CC2=CC(=C(CCC3=CC=C1C=C3)C=C2)C(=O)O
InChI
InChI=1S/C17H16O2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2,(H,18,19)
InChIKey
SWTPMSKJIWTBTQ-UHFFFAOYSA-N
Compound name
tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

252.11504 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12232 149.5
[M+Na]+ 275.10426 160.3
[M+NH4]+ 270.14886 157.8
[M+K]+ 291.07820 152.0
[M-H]- 251.10776 144.7
[M+Na-2H]- 273.08971 144.6
[M]+ 252.11449 149.1
[M]- 252.11559 149.1
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