CID 141091

2-methyl(2.2)paracyclophane

Structural Information

Molecular Formula
C17H18
SMILES
CC1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3
InChI
InChI=1S/C17H18/c1-13-12-16-7-6-14-2-4-15(5-3-14)8-10-17(13)11-9-16/h2-5,9,11-12H,6-8,10H2,1H3
InChIKey
PCWILLLONPHNNY-UHFFFAOYSA-N
Compound name
5-methyltricyclo[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

222.14085 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14813 157.6
[M+Na]+ 245.13007 157.5
[M-H]- 221.13357 139.8
[M+NH4]+ 240.17467 172.4
[M+K]+ 261.10401 158.6
[M+H-H2O]+ 205.13811 160.6
[M+HCOO]- 267.13905 161.6
[M+CH3COO]- 281.15470 161.4
[M+Na-2H]- 243.11552 167.0
[M]+ 222.14030 155.0
[M]- 222.14140 155.0
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