CID 25245391

Germacra-1(10),4,11(13)-trien-12-al

Structural Information

Molecular Formula
C15H22O
SMILES
C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C=O)/C
InChI
InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1
InChIKey
AXUADEXBLHHYAJ-KGSGWQTPSA-N
Compound name
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

218.16707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 148.9
[M+Na]+ 241.15629 154.5
[M-H]- 217.15979 149.5
[M+NH4]+ 236.20089 165.2
[M+K]+ 257.13023 152.4
[M+H-H2O]+ 201.16433 146.4
[M+HCOO]- 263.16527 168.0
[M+CH3COO]- 277.18092 187.4
[M+Na-2H]- 239.14174 149.5
[M]+ 218.16652 144.0
[M]- 218.16762 144.0
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

patents stripe