CID 86683840

Dtxsid901019607

Structural Information

Molecular Formula
C21H38O4
SMILES
CCCCC(CC)COC(=O)/C=C(/C)\C(=O)OCC(CC)CCCC
InChI
InChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h14,18-19H,6-13,15-16H2,1-5H3/b17-14-
InChIKey
PPAJKSBNLWWSIM-VKAVYKQESA-N
Compound name
bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

727
Patents

354.277 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.284276 196.2
[M+Na]+ 377.266218 197.2
[M-H]- 353.269724 194.2
[M+NH4]+ 372.310823 205.1
[M+K]+ 393.240158 195.7
[M+H-H2O]+ 337.274260 189.4
[M+HCOO]- 399.275201 203.2
[M+CH3COO]- 413.290851 219.3
[M+Na-2H]- 375.251666 189.4
[M]+ 354.27645142 203.5
[M]- 354.27754858 203.5
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