CID 10474339

Bms-191011

Structural Information

Molecular Formula
C16H10ClF3N2O3
SMILES
C1=CC(=CC=C1C2=NN(C(=O)O2)CC3=C(C=CC(=C3)Cl)O)C(F)(F)F
InChI
InChI=1S/C16H10ClF3N2O3/c17-12-5-6-13(23)10(7-12)8-22-15(24)25-14(21-22)9-1-3-11(4-2-9)16(18,19)20/h1-7,23H,8H2
InChIKey
QKOWACXSXTXRKA-UHFFFAOYSA-N
Compound name
3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

61
Patents

370.0332 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.04048 178.5
[M+Na]+ 393.02242 191.0
[M-H]- 369.02592 182.6
[M+NH4]+ 388.06702 189.1
[M+K]+ 408.99636 184.7
[M+H-H2O]+ 353.03046 167.6
[M+HCOO]- 415.03140 190.4
[M+CH3COO]- 429.04705 209.6
[M+Na-2H]- 391.00787 180.3
[M]+ 370.03265 180.3
[M]- 370.03375 180.3
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