CID 138320044

Bja1eeb3gr

Structural Information

Molecular Formula
C18H16F3N3O3
SMILES
COC1=CC=C(C=C1)N2C(=NC(=N2)OCC(F)(F)F)C3=CC=C(C=C3)O[11CH3]
InChI
InChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3/i1-1
InChIKey
YBEGHAAVDAFSSE-BJUDXGSMSA-N
Compound name
1-(4-methoxyphenyl)-5-(4-(111C)methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.1258 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13308 185.7
[M+Na]+ 401.11502 195.5
[M-H]- 377.11852 188.5
[M+NH4]+ 396.15962 195.2
[M+K]+ 417.08896 190.4
[M+H-H2O]+ 361.12306 172.5
[M+HCOO]- 423.12400 202.3
[M+CH3COO]- 437.13965 216.2
[M+Na-2H]- 399.10047 187.4
[M]+ 378.12525 187.7
[M]- 378.12635 187.7
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

No patent data available for this compound.