CID 56927808

Pentalen-13-al

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C=O)(C)C
InChI
InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1
InChIKey
JWMGZDVPJPOYGL-IKVITTDRSA-N
Compound name
(1R,2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

218.16707 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 153.6
[M+Na]+ 241.15629 162.5
[M-H]- 217.15979 160.0
[M+NH4]+ 236.20089 183.3
[M+K]+ 257.13023 158.4
[M+H-H2O]+ 201.16433 150.4
[M+HCOO]- 263.16527 174.3
[M+CH3COO]- 277.18092 190.3
[M+Na-2H]- 239.14174 153.9
[M]+ 218.16652 153.5
[M]- 218.16762 153.5
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

No patent data available for this compound.