CID 139594703

Methyl 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanoate

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1(C2CC=C(C1C2)CCC(=O)OC)C
InChI
InChI=1S/C13H20O2/c1-13(2)10-6-4-9(11(13)8-10)5-7-12(14)15-3/h4,10-11H,5-8H2,1-3H3
InChIKey
DFRPFHWSKWDYDT-UHFFFAOYSA-N
Compound name
methyl 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 160.5
[M+Na]+ 231.135548 165.8
[M-H]- 207.139054 159.9
[M+NH4]+ 226.180153 179.4
[M+K]+ 247.109488 166.8
[M+H-H2O]+ 191.143590 152.1
[M+HCOO]- 253.144531 173.6
[M+CH3COO]- 267.160181 196.3
[M+Na-2H]- 229.120996 167.9
[M]+ 208.14578142 174.8
[M]- 208.14687858 174.8
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.