CID 15954661

3-pyridazinethiol, 6-[3-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3,5-dimethylphenoxy]propyl]-

Structural Information

Molecular Formula
C18H18F2N4O2S
SMILES
CC1=CC(=CC(=C1C2=NOC(=N2)C(F)F)C)OCCCC3=NNC(=S)C=C3
InChI
InChI=1S/C18H18F2N4O2S/c1-10-8-13(25-7-3-4-12-5-6-14(27)23-22-12)9-11(2)15(10)17-21-18(16(19)20)26-24-17/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,23,27)
InChIKey
OJOQZSCZKWRMRD-UHFFFAOYSA-N
Compound name
3-[3-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3,5-dimethylphenoxy]propyl]-1H-pyridazine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11185 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11913 189.2
[M+Na]+ 415.10107 200.1
[M-H]- 391.10457 191.8
[M+NH4]+ 410.14567 196.0
[M+K]+ 431.07501 193.1
[M+H-H2O]+ 375.10911 177.8
[M+HCOO]- 437.11005 199.4
[M+CH3COO]- 451.12570 198.0
[M+Na-2H]- 413.08652 185.9
[M]+ 392.11130 192.4
[M]- 392.11240 192.4
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.