CID 3007297

Schembl5153052

Structural Information

Molecular Formula
C18H12Cl2N2O4
SMILES
C1=CC=C(C(=C1)C2=NOC(=C2)C3=CC(=CC=C3)NC(=O)C(Cl)Cl)C(=O)O
InChI
InChI=1S/C18H12Cl2N2O4/c19-16(20)17(23)21-11-5-3-4-10(8-11)15-9-14(22-26-15)12-6-1-2-7-13(12)18(24)25/h1-9,16H,(H,21,23)(H,24,25)
InChIKey
AIILJESEUUUDAD-UHFFFAOYSA-N
Compound name
2-[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

390.01743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02471 185.8
[M+Na]+ 413.00665 193.7
[M-H]- 389.01015 193.7
[M+NH4]+ 408.05125 196.2
[M+K]+ 428.98059 188.7
[M+H-H2O]+ 373.01469 178.2
[M+HCOO]- 435.01563 196.8
[M+CH3COO]- 449.03128 215.2
[M+Na-2H]- 410.99210 185.7
[M]+ 390.01688 190.6
[M]- 390.01798 190.6
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