CID 549297

3-methylbut-3-enyl 3-methylbutanoate

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(C)CC(=O)OCCC(=C)C
InChI
InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3
InChIKey
TYOOXFQTUDXXCL-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 140.9
[M+Na]+ 193.119898 146.5
[M-H]- 169.123404 140.9
[M+NH4]+ 188.164503 161.4
[M+K]+ 209.093838 146.4
[M+H-H2O]+ 153.127940 136.1
[M+HCOO]- 215.128881 161.4
[M+CH3COO]- 229.144531 183.3
[M+Na-2H]- 191.105346 142.2
[M]+ 170.13013142 143.2
[M]- 170.13122858 143.2
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