CID 6437184

2-butenedioic acid (z), bis-2-ethylbutyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

284.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.20604 173.3
[M+Na]+ 307.18798 176.6
[M-H]- 283.19148 172.2
[M+NH4]+ 302.23258 189.1
[M+K]+ 323.16192 175.8
[M+H-H2O]+ 267.19602 167.2
[M+HCOO]- 329.19696 191.5
[M+CH3COO]- 343.21261 203.8
[M+Na-2H]- 305.17343 170.3
[M]+ 284.19821 179.3
[M]- 284.19931 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