CID 240122

Guaiol acetate

Structural Information

Molecular Formula
C17H28O2
SMILES
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)OC(=O)C
InChI
InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1
InChIKey
DRFSOBZVMGLICQ-SGMGOOAPSA-N
Compound name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

665
Patents

264.20892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 160.9
[M+Na]+ 287.19814 164.8
[M-H]- 263.20164 166.0
[M+NH4]+ 282.24274 179.7
[M+K]+ 303.17208 166.0
[M+H-H2O]+ 247.20618 157.2
[M+HCOO]- 309.20712 176.7
[M+CH3COO]- 323.22277 201.7
[M+Na-2H]- 285.18359 160.6
[M]+ 264.20837 157.9
[M]- 264.20947 157.9
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