CID 79457

Isobutyl 10-undecenoate

Structural Information

Molecular Formula
C15H28O2
SMILES
CC(C)COC(=O)CCCCCCCCC=C
InChI
InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3
InChIKey
YXJSBTYPYXKWDB-UHFFFAOYSA-N
Compound name
2-methylpropyl undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

41
Patents

240.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.21620 164.2
[M+Na]+ 263.19814 168.0
[M-H]- 239.20164 163.1
[M+NH4]+ 258.24274 182.0
[M+K]+ 279.17208 166.1
[M+H-H2O]+ 223.20618 158.3
[M+HCOO]- 285.20712 184.0
[M+CH3COO]- 299.22277 197.5
[M+Na-2H]- 261.18359 164.0
[M]+ 240.20837 169.1
[M]- 240.20947 169.1
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