CID 112053

10486-26-7

Structural Information

Molecular Formula
C18H28O2
SMILES
CCC(=O)OC1CC(C2CC(=C(C)C)CC2C(=C1)C)C
InChI
InChI=1S/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3
InChIKey
ZXXZNGHSKXHZPG-UHFFFAOYSA-N
Compound name
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 163.9
[M+Na]+ 299.19814 167.9
[M-H]- 275.20164 169.0
[M+NH4]+ 294.24274 182.4
[M+K]+ 315.17208 168.5
[M+H-H2O]+ 259.20618 159.8
[M+HCOO]- 321.20712 180.0
[M+CH3COO]- 335.22277 204.7
[M+Na-2H]- 297.18359 160.5
[M]+ 276.20837 160.7
[M]- 276.20947 160.7
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.