CID 70138

7-tert-butoxybicyclo(2.2.1)hepta-2,5-diene

Structural Information

Molecular Formula
C11H16O
SMILES
CC(C)(C)OC1C2C=CC1C=C2
InChI
InChI=1S/C11H16O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-10H,1-3H3
InChIKey
PTTSCAGWOHYHDN-UHFFFAOYSA-N
Compound name
7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

164.12012 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.127396 139.5
[M+Na]+ 187.109338 148.2
[M-H]- 163.112844 143.1
[M+NH4]+ 182.153943 166.0
[M+K]+ 203.083278 146.5
[M+H-H2O]+ 147.117380 136.0
[M+HCOO]- 209.118321 161.8
[M+CH3COO]- 223.133971 179.7
[M+Na-2H]- 185.094786 145.0
[M]+ 164.11957142 142.3
[M]- 164.12066858 142.3
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