CID 42667

Itanoxone

Structural Information

Molecular Formula
C17H13ClO3
SMILES
C=C(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9H,1,10H2,(H,20,21)
InChIKey
HJWLWNLAIBFKDO-UHFFFAOYSA-N
Compound name
4-[4-(2-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

48
Patents

300.05533 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.062606 164.8
[M+Na]+ 323.044548 172.2
[M-H]- 299.048054 170.2
[M+NH4]+ 318.089153 179.7
[M+K]+ 339.018488 166.5
[M+H-H2O]+ 283.052590 158.5
[M+HCOO]- 345.053531 180.5
[M+CH3COO]- 359.069181 200.8
[M+Na-2H]- 321.029996 165.5
[M]+ 300.05478142 166.6
[M]- 300.05587858 166.6
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