CID 6386037

Citronellyl tiglate

Structural Information

Molecular Formula
C15H26O2
SMILES
C/C=C(\C)/C(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+
InChIKey
UCFQYMKLDPWFHZ-MKMNVTDBSA-N
Compound name
3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

532
Patents

238.19328 Da
Monoisotopic Mass

5.0
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

literature stripe

Patent stripe

patents stripe