CID 3015951

Dibutyl cyclohex-4-ene-1,2-dicarboxylate

Structural Information

Molecular Formula
C16H26O4
SMILES
CCCCOC(=O)C1CC=CCC1C(=O)OCCCC
InChI
InChI=1S/C16H26O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKey
ANOXPYCDNXHEEE-UHFFFAOYSA-N
Compound name
dibutyl cyclohex-4-ene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

282.1831 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.190376 169.5
[M+Na]+ 305.172318 172.8
[M-H]- 281.175824 171.6
[M+NH4]+ 300.216923 185.2
[M+K]+ 321.146258 171.6
[M+H-H2O]+ 265.180360 162.5
[M+HCOO]- 327.181301 188.1
[M+CH3COO]- 341.196951 201.0
[M+Na-2H]- 303.157766 168.9
[M]+ 282.18255142 172.5
[M]- 282.18364858 172.5
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