CID 3054657

Brn 2023442

Structural Information

Molecular Formula
C24H29ClO5
SMILES
CCC(C)(C(=O)OCOC(=O)C(C)(C)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C24H29ClO5/c1-6-24(5,22(27)29-16-28-21(26)23(2,3)4)30-20-13-9-18(10-14-20)15-17-7-11-19(25)12-8-17/h7-14H,6,15-16H2,1-5H3
InChIKey
PYMOLQAHVLEXQQ-UHFFFAOYSA-N
Compound name
2,2-dimethylpropanoyloxymethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.17035 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17763 202.8
[M+Na]+ 455.15957 208.3
[M-H]- 431.16307 209.1
[M+NH4]+ 450.20417 213.5
[M+K]+ 471.13351 204.7
[M+H-H2O]+ 415.16761 195.4
[M+HCOO]- 477.16855 215.7
[M+CH3COO]- 491.18420 226.7
[M+Na-2H]- 453.14502 204.0
[M]+ 432.16980 212.0
[M]- 432.17090 212.0
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