CID 3038933

42019-07-8

Structural Information

Molecular Formula
C18H17ClO4
SMILES
CC(C)(C(=O)OC)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H17ClO4/c1-18(2,17(21)22-3)23-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
InChIKey
YNSXVMKCLCCCBA-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

332.08154 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08882 173.3
[M+Na]+ 355.07076 181.0
[M-H]- 331.07426 180.2
[M+NH4]+ 350.11536 187.9
[M+K]+ 371.04470 177.3
[M+H-H2O]+ 315.07880 166.6
[M+HCOO]- 377.07974 189.5
[M+CH3COO]- 391.09539 207.9
[M+Na-2H]- 353.05621 176.1
[M]+ 332.08099 179.5
[M]- 332.08209 179.5
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