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

154
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 172.7
[M+Na]+ 356.06172 183.1
[M-H]- 332.06522 175.5
[M+NH4]+ 351.10632 183.8
[M+K]+ 372.03566 177.1
[M+H-H2O]+ 316.06976 159.9
[M+HCOO]- 378.07070 190.1
[M+CH3COO]- 392.08635 206.4
[M+Na-2H]- 354.04717 176.1
[M]+ 333.07195 171.6
[M]- 333.07305 171.6
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