CID 5383736

Nonyl 2-methylisocrotonate

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCCCCCCCOC(=O)/C(=C\C)/C
InChI
InChI=1S/C14H26O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h5H,4,6-12H2,1-3H3/b13-5-
InChIKey
NIOMGUSCYSQFTC-ACAGNQJTSA-N
Compound name
nonyl (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

226.19328 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 159.8
[M+Na]+ 249.182498 164.1
[M-H]- 225.186004 159.0
[M+NH4]+ 244.227103 178.2
[M+K]+ 265.156438 162.4
[M+H-H2O]+ 209.190540 154.1
[M+HCOO]- 271.191481 180.0
[M+CH3COO]- 285.207131 193.8
[M+Na-2H]- 247.167946 160.2
[M]+ 226.19273142 164.2
[M]- 226.19382858 164.2
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