CID 929336

(-)-nopyl acetate

Structural Information

Molecular Formula
C13H20O2
SMILES
CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChI
InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1
InChIKey
AWNOGHRWORTNEI-RYUDHWBXSA-N
Compound name
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

3072
Patents

208.14633 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 160.5
[M+Na]+ 231.13555 165.8
[M-H]- 207.13905 159.9
[M+NH4]+ 226.18015 179.4
[M+K]+ 247.10949 166.8
[M+H-H2O]+ 191.14359 152.1
[M+HCOO]- 253.14453 173.6
[M+CH3COO]- 267.16018 196.3
[M+Na-2H]- 229.12100 167.9
[M]+ 208.14578 174.8
[M]- 208.14688 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

patents stripe