CID 3007290

Schembl5150773

Structural Information

Molecular Formula
C18H10Cl4N2O4
SMILES
C1=CC(=CC(=C1)NC(=O)C(Cl)Cl)C2=CC(=NO2)C3=C(C=CC(=C3Cl)C(=O)O)Cl
InChI
InChI=1S/C18H10Cl4N2O4/c19-11-5-4-10(18(26)27)15(20)14(11)12-7-13(28-24-12)8-2-1-3-9(6-8)23-17(25)16(21)22/h1-7,16H,(H,23,25)(H,26,27)
InChIKey
CYGGXAVZFXPGKP-UHFFFAOYSA-N
Compound name
2,4-dichloro-3-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

457.93945 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.94673 195.3
[M+Na]+ 480.92867 204.1
[M-H]- 456.93217 200.7
[M+NH4]+ 475.97327 203.6
[M+K]+ 496.90261 199.0
[M+H-H2O]+ 440.93671 189.1
[M+HCOO]- 502.93765 195.4
[M+CH3COO]- 516.95330 226.5
[M+Na-2H]- 478.91412 191.8
[M]+ 457.93890 200.7
[M]- 457.94000 200.7
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