CID 5102470

13-iodo-tricyclo(8.2.2.2(4,7))hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene

Structural Information

Molecular Formula
C16H15I
SMILES
C1CC2=CC(=C(CCC3=CC=C1C=C3)C=C2)I
InChI
InChI=1S/C16H15I/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2
InChIKey
NOVGGOBCDUEVSG-UHFFFAOYSA-N
Compound name
5-iodotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

334.02185 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.02913 141.0
[M+Na]+ 357.01107 135.7
[M-H]- 333.01457 118.3
[M+NH4]+ 352.05567 151.7
[M+K]+ 372.98501 141.7
[M+H-H2O]+ 317.01911 141.1
[M+HCOO]- 379.02005 142.3
[M+CH3COO]- 393.03570 142.6
[M+Na-2H]- 354.99652 142.6
[M]+ 334.02130 136.4
[M]- 334.02240 136.4
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