CID 51330

Allyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(CC(=O)OCC=C)CC(C)(C)C
InChI
InChI=1S/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKey
NSXNWIWVNIJLHK-UHFFFAOYSA-N
Compound name
prop-2-enyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

32
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 149.1
[M+Na]+ 221.15121 154.7
[M-H]- 197.15471 149.0
[M+NH4]+ 216.19581 168.8
[M+K]+ 237.12515 154.0
[M+H-H2O]+ 181.15925 144.6
[M+HCOO]- 243.16019 168.5
[M+CH3COO]- 257.17584 188.1
[M+Na-2H]- 219.13666 151.4
[M]+ 198.16144 152.4
[M]- 198.16254 152.4
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