CID 15221936

161491-25-4

Structural Information

Molecular Formula
C13H18F3NO7S
SMILES
CC(C)(C)OC(=O)N1CCC(=C(C1)C(=O)OC)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C13H18F3NO7S/c1-12(2,3)23-11(19)17-6-5-9(8(7-17)10(18)22-4)24-25(20,21)13(14,15)16/h5-7H2,1-4H3
InChIKey
LQMZSVRCDYSUIJ-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

389.07562 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08290 178.4
[M+Na]+ 412.06484 184.4
[M-H]- 388.06834 176.4
[M+NH4]+ 407.10944 188.8
[M+K]+ 428.03878 184.0
[M+H-H2O]+ 372.07288 170.1
[M+HCOO]- 434.07382 184.8
[M+CH3COO]- 448.08947 211.8
[M+Na-2H]- 410.05029 179.7
[M]+ 389.07507 180.9
[M]- 389.07617 180.9
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