CID 4391003

3,5,5-trimethylhexyl acrylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1739
Patents

198.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 149.1
[M+Na]+ 221.151208 154.7
[M-H]- 197.154714 149.0
[M+NH4]+ 216.195813 168.8
[M+K]+ 237.125148 154.0
[M+H-H2O]+ 181.159250 144.6
[M+HCOO]- 243.160191 168.5
[M+CH3COO]- 257.175841 188.1
[M+Na-2H]- 219.136656 151.4
[M]+ 198.16144142 152.4
[M]- 198.16253858 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

literature stripe

Patent stripe

patents stripe