CID 56935985

(z)-7-dodecenyl butyrate

Structural Information

Molecular Formula
C16H30O2
SMILES
CCCC/C=C\CCCCCCOC(=O)CCC
InChI
InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h7-8H,3-6,9-15H2,1-2H3/b8-7-
InChIKey
ATOKUZXHPHZAIX-FPLPWBNLSA-N
Compound name
[(Z)-dodec-7-enyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

254.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.231856 168.6
[M+Na]+ 277.213798 172.2
[M-H]- 253.217304 167.2
[M+NH4]+ 272.258403 185.9
[M+K]+ 293.187738 169.5
[M+H-H2O]+ 237.221840 162.4
[M+HCOO]- 299.222781 189.0
[M+CH3COO]- 313.238431 199.0
[M+Na-2H]- 275.199246 169.1
[M]+ 254.22403142 174.4
[M]- 254.22512858 174.4
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