CID 56842481

(1alpha,2alpha,5alpha)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde

Structural Information

Molecular Formula
C9H14O
SMILES
C[C@@H]1C[C@@H]([C@@H](C=C1)C)C=O
InChI
InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKey
HPEDKIIUXMEXNR-DJLDLDEBSA-N
Compound name
(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

138.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 127.7
[M+Na]+ 161.09368 135.3
[M-H]- 137.09718 131.4
[M+NH4]+ 156.13828 150.0
[M+K]+ 177.06762 133.9
[M+H-H2O]+ 121.10172 122.9
[M+HCOO]- 183.10266 149.9
[M+CH3COO]- 197.11831 175.5
[M+Na-2H]- 159.07913 132.8
[M]+ 138.10391 126.3
[M]- 138.10501 126.3
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.