CID 15954646

3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C19H19F3N4O2
SMILES
CC1=NN=C(C=C1)CCCOC2=CC(=C(C(=C2)C)C3=NOC(=N3)C(F)(F)F)C
InChI
InChI=1S/C19H19F3N4O2/c1-11-9-15(27-8-4-5-14-7-6-13(3)24-25-14)10-12(2)16(11)17-23-18(28-26-17)19(20,21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKey
CLFPXBCHWHOEDD-UHFFFAOYSA-N
Compound name
3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.146 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15328 193.9
[M+Na]+ 415.13522 204.7
[M-H]- 391.13872 196.2
[M+NH4]+ 410.17982 200.6
[M+K]+ 431.10916 199.1
[M+H-H2O]+ 375.14326 180.3
[M+HCOO]- 437.14420 207.6
[M+CH3COO]- 451.15985 221.2
[M+Na-2H]- 413.12067 194.3
[M]+ 392.14545 196.3
[M]- 392.14655 196.3
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

No patent data available for this compound.