CID 639970

5888-33-5

Structural Information

Molecular Formula
C13H20O2
SMILES
C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C=C
InChI
InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m1/s1
InChIKey
PSGCQDPCAWOCSH-BREBYQMCSA-N
Compound name
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

60
References

51268
Patents

208.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.6
[M+Na]+ 231.13555 158.0
[M-H]- 207.13905 152.7
[M+NH4]+ 226.18015 177.9
[M+K]+ 247.10949 155.2
[M+H-H2O]+ 191.14359 147.1
[M+HCOO]- 253.14453 169.3
[M+CH3COO]- 267.16018 187.5
[M+Na-2H]- 229.12100 152.1
[M]+ 208.14578 150.9
[M]- 208.14688 150.9
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