CID 487558

Schembl16257252

Structural Information

Molecular Formula
C13H22O
SMILES
C1CCC2C(C1)COC3C2CCCC3
InChI
InChI=1S/C13H22O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h10-13H,1-9H2
InChIKey
VJBRHEBLTZEKBR-UHFFFAOYSA-N
Compound name
2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

194.16707 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 143.3
[M+Na]+ 217.15629 145.4
[M-H]- 193.15979 146.9
[M+NH4]+ 212.20089 162.8
[M+K]+ 233.13023 143.8
[M+H-H2O]+ 177.16433 136.6
[M+HCOO]- 239.16527 155.2
[M+CH3COO]- 253.18092 153.6
[M+Na-2H]- 215.14174 148.5
[M]+ 194.16652 134.2
[M]- 194.16762 134.2
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.