CID 106607

2-butenedioic acid (2z)-, cyclohexyl 2-methylpropyl ester

Structural Information

Molecular Formula
C14H22O4
SMILES
CC(C)COC(=O)C=CC(=O)OC1CCCCC1
InChI
InChI=1S/C14H22O4/c1-11(2)10-17-13(15)8-9-14(16)18-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKey
CNKATKALHSIDQP-UHFFFAOYSA-N
Compound name
4-O-cyclohexyl 1-O-(2-methylpropyl) but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.15181 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.15909 161.4
[M+Na]+ 277.14103 163.8
[M-H]- 253.14453 163.3
[M+NH4]+ 272.18563 177.8
[M+K]+ 293.11497 163.1
[M+H-H2O]+ 237.14907 155.0
[M+HCOO]- 299.15001 178.5
[M+CH3COO]- 313.16566 193.6
[M+Na-2H]- 275.12648 160.4
[M]+ 254.15126 160.5
[M]- 254.15236 160.5
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

No patent data available for this compound.