CID 23159811

864725-62-2

Structural Information

Molecular Formula
C18H12Cl2F3NO3
SMILES
CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)O
InChI
InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)
InChIKey
KBWVSPGZOPXKRR-UHFFFAOYSA-N
Compound name
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

417.01462 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.02190 186.0
[M+Na]+ 440.00384 197.7
[M-H]- 416.00734 190.6
[M+NH4]+ 435.04844 198.5
[M+K]+ 455.97778 191.2
[M+H-H2O]+ 400.01188 177.2
[M+HCOO]- 462.01282 191.5
[M+CH3COO]- 476.02847 217.5
[M+Na-2H]- 437.98929 185.8
[M]+ 417.01407 187.9
[M]- 417.01517 187.9
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