CID 10429020

340267-36-9

Structural Information

Molecular Formula
C17H12F3NO3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3
InChIKey
KKBWWVXRKULXHF-UHFFFAOYSA-N
Compound name
3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

42
Patents

367.049 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.05628 179.6
[M+Na]+ 390.03822 190.8
[M-H]- 366.04172 186.3
[M+NH4]+ 385.08282 191.8
[M+K]+ 406.01216 186.2
[M+H-H2O]+ 350.04626 169.8
[M+HCOO]- 412.04720 192.9
[M+CH3COO]- 426.06285 209.5
[M+Na-2H]- 388.02367 181.8
[M]+ 367.04845 181.1
[M]- 367.04955 181.1
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