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]+ 219.174346 153.6
[M+Na]+ 241.156288 162.5
[M-H]- 217.159794 160.0
[M+NH4]+ 236.200893 183.3
[M+K]+ 257.130228 158.4
[M+H-H2O]+ 201.164330 150.4
[M+HCOO]- 263.165271 174.3
[M+CH3COO]- 277.180921 190.3
[M+Na-2H]- 239.141736 153.9
[M]+ 218.16652142 153.5
[M]- 218.16761858 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.