CID 145945479

Schembl23040402

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

389.07562 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08290 180.0
[M+Na]+ 412.06484 187.0
[M-H]- 388.06834 178.6
[M+NH4]+ 407.10944 192.5
[M+K]+ 428.03878 186.6
[M+H-H2O]+ 372.07288 172.7
[M+HCOO]- 434.07382 188.6
[M+CH3COO]- 448.08947 211.2
[M+Na-2H]- 410.05029 180.3
[M]+ 389.07507 184.7
[M]- 389.07617 184.7
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

patents stripe