CID 6437805

Undecenoic acid, 3-methylbutyl ester

Structural Information

Molecular Formula
C16H30O2
SMILES
CCCC/C=C/CCCCC(=O)OCCC(C)C
InChI
InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-16(17)18-14-13-15(2)3/h7-8,15H,4-6,9-14H2,1-3H3/b8-7+
InChIKey
YAPZGQNSTVDGJX-BQYQJAHWSA-N
Compound name
3-methylbutyl (E)-undec-6-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

67
Patents

254.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.231856 169.1
[M+Na]+ 277.213798 172.5
[M-H]- 253.217304 167.8
[M+NH4]+ 272.258403 186.3
[M+K]+ 293.187738 170.3
[M+H-H2O]+ 237.221840 163.0
[M+HCOO]- 299.222781 188.5
[M+CH3COO]- 313.238431 199.8
[M+Na-2H]- 275.199246 168.3
[M]+ 254.22403142 174.2
[M]- 254.22512858 174.2
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