CID 114526

13453-03-7

Structural Information

Molecular Formula
C13H24O2
SMILES
CC(CCOC(=O)C(=C)C)CC(C)(C)C
InChI
InChI=1S/C13H24O2/c1-10(2)12(14)15-8-7-11(3)9-13(4,5)6/h11H,1,7-9H2,2-6H3
InChIKey
BBPSWYWJFWHIHC-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

525
Patents

212.17763 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 153.1
[M+Na]+ 235.166848 158.2
[M-H]- 211.170354 153.0
[M+NH4]+ 230.211453 172.3
[M+K]+ 251.140788 157.7
[M+H-H2O]+ 195.174890 148.6
[M+HCOO]- 257.175831 171.2
[M+CH3COO]- 271.191481 191.9
[M+Na-2H]- 233.152296 153.8
[M]+ 212.17708142 156.1
[M]- 212.17817858 156.1
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