CID 6432944

Octyl 2-methylisocrotonate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCCCCCCCOC(=O)/C(=C\C)/C
InChI
InChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5-
InChIKey
JNHPLASQNDHBJH-XGICHPGQSA-N
Compound name
octyl (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

212.17763 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 155.2
[M+Na]+ 235.166848 159.9
[M-H]- 211.170354 154.5
[M+NH4]+ 230.211453 174.2
[M+K]+ 251.140788 158.5
[M+H-H2O]+ 195.174890 149.7
[M+HCOO]- 257.175831 175.7
[M+CH3COO]- 271.191481 190.8
[M+Na-2H]- 233.152296 156.1
[M]+ 212.17708142 159.2
[M]- 212.17817858 159.2
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