CID 5363453

Einecs 220-138-7

Structural Information

Molecular Formula
C19H32O2
SMILES
CC(C)C(=O)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C
InChI
InChI=1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+
InChIKey
TXLYSYOKEBFFAC-GHRIWEEISA-N
Compound name
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

292.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.24751 176.7
[M+Na]+ 315.22945 179.8
[M-H]- 291.23295 175.7
[M+NH4]+ 310.27405 192.5
[M+K]+ 331.20339 177.0
[M+H-H2O]+ 275.23749 171.5
[M+HCOO]- 337.23843 192.3
[M+CH3COO]- 351.25408 208.2
[M+Na-2H]- 313.21490 173.2
[M]+ 292.23968 179.9
[M]- 292.24078 179.9
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