CID 3034894

Dicyclopentadiene isobutyrate

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)C(=O)OC1CC2CC1C3=CCCC23
InChI
InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h5,8-10,12-13H,3-4,6-7H2,1-2H3
InChIKey
ZOBWORVDPYYRAJ-UHFFFAOYSA-N
Compound name
8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

220.14633 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 158.1
[M+Na]+ 243.135548 164.4
[M-H]- 219.139054 161.9
[M+NH4]+ 238.180153 184.4
[M+K]+ 259.109488 162.2
[M+H-H2O]+ 203.143590 154.7
[M+HCOO]- 265.144531 176.7
[M+CH3COO]- 279.160181 191.2
[M+Na-2H]- 241.120996 156.1
[M]+ 220.14578142 158.7
[M]- 220.14687858 158.7
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

No patent data available for this compound.