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
1
Annotation Hits

0
References

895
Patents

354.277 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.28428 196.2
[M+Na]+ 377.26622 197.2
[M-H]- 353.26972 194.2
[M+NH4]+ 372.31082 205.1
[M+K]+ 393.24016 195.7
[M+H-H2O]+ 337.27426 189.4
[M+HCOO]- 399.27520 203.2
[M+CH3COO]- 413.29085 219.3
[M+Na-2H]- 375.25167 189.4
[M]+ 354.27645 203.5
[M]- 354.27755 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