CID 42266

Indacrinone

Structural Information

Molecular Formula
C18H14Cl2O4
SMILES
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey
PRKWVSHZYDOZLP-UHFFFAOYSA-N
Compound name
2-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

152
References

1910
Patents

364.02692 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03420 178.2
[M+Na]+ 387.01614 189.6
[M-H]- 363.01964 184.9
[M+NH4]+ 382.06074 196.7
[M+K]+ 402.99008 182.7
[M+H-H2O]+ 347.02418 173.9
[M+HCOO]- 409.02512 189.5
[M+CH3COO]- 423.04077 210.2
[M+Na-2H]- 385.00159 179.0
[M]+ 364.02637 184.6
[M]- 364.02747 184.6
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