CID 74210

[2.2]paracyclophane

Structural Information

Molecular Formula
C16H16
SMILES
C1CC2=CC=C(CCC3=CC=C1C=C3)C=C2
InChI
InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2
InChIKey
OOLUVSIJOMLOCB-UHFFFAOYSA-N
Compound name
tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

5341
Patents

208.1252 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.13248 151.7
[M+Na]+ 231.11442 151.3
[M-H]- 207.11792 133.8
[M+NH4]+ 226.15902 166.8
[M+K]+ 247.08836 152.6
[M+H-H2O]+ 191.12246 154.7
[M+HCOO]- 253.12340 156.2
[M+CH3COO]- 267.13905 155.7
[M+Na-2H]- 229.09987 162.3
[M]+ 208.12465 148.6
[M]- 208.12575 148.6
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