CID 170853

Einecs 256-615-1

Structural Information

Molecular Formula
C15H26O
SMILES
CC1(C2C(CCC3C2CCCC3)CCO1)C
InChI
InChI=1S/C15H26O/c1-15(2)14-12(9-10-16-15)8-7-11-5-3-4-6-13(11)14/h11-14H,3-10H2,1-2H3
InChIKey
KDPFJSKAMCNRLJ-UHFFFAOYSA-N
Compound name
1,1-dimethyl-3,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydrobenzo[h]isochromene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

222.19836 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 153.6
[M+Na]+ 245.187578 156.9
[M-H]- 221.191084 157.5
[M+NH4]+ 240.232183 174.3
[M+K]+ 261.161518 154.9
[M+H-H2O]+ 205.195620 146.9
[M+HCOO]- 267.196561 164.7
[M+CH3COO]- 281.212211 163.8
[M+Na-2H]- 243.173026 157.8
[M]+ 222.19781142 145.7
[M]- 222.19890858 145.7
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

patents stripe