CID 137698536

2137062-11-2

Structural Information

Molecular Formula
C12H18ClF2NO5
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OCCl)OC(F)F
InChI
InChI=1S/C12H18ClF2NO5/c1-12(2,3)21-11(18)16-5-7(20-10(14)15)4-8(16)9(17)19-6-13/h7-8,10H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKey
OYDZRTSTEBCCKA-SFYZADRCSA-N
Compound name
1-O-tert-butyl 2-O-(chloromethyl) (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08417 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09145 168.0
[M+Na]+ 352.07339 174.9
[M-H]- 328.07689 167.5
[M+NH4]+ 347.11799 183.6
[M+K]+ 368.04733 173.4
[M+H-H2O]+ 312.08143 161.4
[M+HCOO]- 374.08237 178.7
[M+CH3COO]- 388.09802 203.9
[M+Na-2H]- 350.05884 165.8
[M]+ 329.08362 171.0
[M]- 329.08472 171.0
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.