CID 6435040

Isoamyl geranate

Structural Information

Molecular Formula
C15H26O2
SMILES
CC(C)CCOC(=O)/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+
InChIKey
UYYJNVGFCCTXSK-SDNWHVSQSA-N
Compound name
3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

238.19328 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.200556 162.7
[M+Na]+ 261.182498 166.5
[M-H]- 237.186004 161.9
[M+NH4]+ 256.227103 180.5
[M+K]+ 277.156438 165.0
[M+H-H2O]+ 221.190540 157.2
[M+HCOO]- 283.191481 180.8
[M+CH3COO]- 297.207131 196.9
[M+Na-2H]- 259.167946 160.1
[M]+ 238.19273142 165.4
[M]- 238.19382858 165.4
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

patents stripe