CID 57824462

1181214-29-8

Structural Information

Molecular Formula
C16H10F3N3O2
SMILES
C1=CC(=CC=C1C=O)C2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C16H10F3N3O2/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-10H
InChIKey
RBTXNWWNDUZLDU-UHFFFAOYSA-N
Compound name
4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

333.0725 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07978 175.7
[M+Na]+ 356.06172 187.0
[M+NH4]+ 351.10632 179.7
[M+K]+ 372.03566 182.7
[M-H]- 332.06522 174.4
[M+Na-2H]- 354.04717 182.5
[M]+ 333.07195 176.7
[M]- 333.07305 176.7
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