CID 23500968

2-propylheptyl acrylate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCCCCC(CCC)COC(=O)C=C
InChI
InChI=1S/C13H24O2/c1-4-7-8-10-12(9-5-2)11-15-13(14)6-3/h6,12H,3-5,7-11H2,1-2H3
InChIKey
RXBOCDZLKBPILN-UHFFFAOYSA-N
Compound name
2-propylheptyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2999
Patents

212.17763 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 155.0
[M+Na]+ 235.16685 159.6
[M-H]- 211.17035 154.3
[M+NH4]+ 230.21145 173.9
[M+K]+ 251.14079 158.2
[M+H-H2O]+ 195.17489 149.4
[M+HCOO]- 257.17583 175.4
[M+CH3COO]- 271.19148 191.5
[M+Na-2H]- 233.15230 155.9
[M]+ 212.17708 159.1
[M]- 212.17818 159.1
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