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

92
Patents

254.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 169.1
[M+Na]+ 277.21380 172.5
[M-H]- 253.21730 167.8
[M+NH4]+ 272.25840 186.3
[M+K]+ 293.18774 170.3
[M+H-H2O]+ 237.22184 163.0
[M+HCOO]- 299.22278 188.5
[M+CH3COO]- 313.23843 199.8
[M+Na-2H]- 275.19925 168.3
[M]+ 254.22403 174.2
[M]- 254.22513 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