CID 252716

Mrs1067

Structural Information

Molecular Formula
C19H16Cl2O3
SMILES
CC1=CC(=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)Cl)Cl)OC(C)C
InChI
InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
InChIKey
PWGZOUCWGRTPSM-UHFFFAOYSA-N
Compound name
3,6-dichloro-2-(4-methyl-2-propan-2-yloxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

47
Patents

362.04764 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05492 179.5
[M+Na]+ 385.03686 198.5
[M+NH4]+ 380.08146 188.7
[M+K]+ 401.01080 189.0
[M-H]- 361.04036 186.2
[M+Na-2H]- 383.02231 187.6
[M]+ 362.04709 185.2
[M]- 362.04819 185.2
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