CID 6366514

Diisohexyl fumarate

Structural Information

Molecular Formula
C16H28O4
SMILES
CC(C)CCCOC(=O)/C=C/C(=O)OCCCC(C)C
InChI
InChI=1S/C16H28O4/c1-13(2)7-5-11-19-15(17)9-10-16(18)20-12-6-8-14(3)4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+
InChIKey
AUUKMDXZUNSGGI-MDZDMXLPSA-N
Compound name
bis(4-methylpentyl) (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

284.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.206036 173.3
[M+Na]+ 307.187978 176.6
[M-H]- 283.191484 172.2
[M+NH4]+ 302.232583 189.1
[M+K]+ 323.161918 175.8
[M+H-H2O]+ 267.196020 167.2
[M+HCOO]- 329.196961 191.5
[M+CH3COO]- 343.212611 203.8
[M+Na-2H]- 305.173426 170.3
[M]+ 284.19821142 179.3
[M]- 284.19930858 179.3
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