CID 102641

1519-21-7

Structural Information

Molecular Formula
C20H22O3
SMILES
CCC(C1=CC=CC=C1)C(=O)OC(=O)C(CC)C2=CC=CC=C2
InChI
InChI=1S/C20H22O3/c1-3-17(15-11-7-5-8-12-15)19(21)23-20(22)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKey
NMVCQWBTTHDUQD-UHFFFAOYSA-N
Compound name
2-phenylbutanoyl 2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

310.1569 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 176.1
[M+Na]+ 333.14612 179.4
[M-H]- 309.14962 181.7
[M+NH4]+ 328.19072 189.8
[M+K]+ 349.12006 176.7
[M+H-H2O]+ 293.15416 167.7
[M+HCOO]- 355.15510 195.4
[M+CH3COO]- 369.17075 206.5
[M+Na-2H]- 331.13157 176.0
[M]+ 310.15635 177.5
[M]- 310.15745 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe