CID 382569

Nsc670177

Structural Information

Molecular Formula
C20H22O4
SMILES
CC1=CC(=CC(=C1OC(=O)C)C)C2=CC(=C(C(=C2)C)OC(=O)C)C
InChI
InChI=1S/C20H22O4/c1-11-7-17(8-12(2)19(11)23-15(5)21)18-9-13(3)20(14(4)10-18)24-16(6)22/h7-10H,1-6H3
InChIKey
LMLZWVLDNOFEBU-UHFFFAOYSA-N
Compound name
[4-(4-acetyloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.1518 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 174.1
[M+Na]+ 349.14102 183.4
[M-H]- 325.14452 182.0
[M+NH4]+ 344.18562 189.2
[M+K]+ 365.11496 180.9
[M+H-H2O]+ 309.14906 166.6
[M+HCOO]- 371.15000 195.7
[M+CH3COO]- 385.16565 214.3
[M+Na-2H]- 347.12647 172.7
[M]+ 326.15125 180.7
[M]- 326.15235 180.7
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