CID 91776

Thiazopyr

Structural Information

Molecular Formula
C16H17F5N2O2S
SMILES
CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2
InChI
InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3
InChIKey
YIJZJEYQBAAWRJ-UHFFFAOYSA-N
Compound name
methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

21320
Patents

396.09308 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10036 183.9
[M+Na]+ 419.08230 192.2
[M-H]- 395.08580 182.0
[M+NH4]+ 414.12690 195.1
[M+K]+ 435.05624 187.6
[M+H-H2O]+ 379.09034 172.3
[M+HCOO]- 441.09128 190.0
[M+CH3COO]- 455.10693 220.1
[M+Na-2H]- 417.06775 177.0
[M]+ 396.09253 182.2
[M]- 396.09363 182.2
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

patents stripe