CID 44193925

1,1-dimethylethyl n-[(2r,3s)-2-(2,5-difluorophenyl)tetrahydro-5-oxo-2h-pyran-3-yl]carbamate

Structural Information

Molecular Formula
C16H19F2NO4
SMILES
CC(C)(C)OC(=O)N[C@H]1CC(=O)CO[C@@H]1C2=C(C=CC(=C2)F)F
InChI
InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14+/m0/s1
InChIKey
OTCULXVRRSCLLI-UONOGXRCSA-N
Compound name
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

327.1282 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13548 174.0
[M+Na]+ 350.11742 180.4
[M-H]- 326.12092 178.6
[M+NH4]+ 345.16202 186.7
[M+K]+ 366.09136 179.0
[M+H-H2O]+ 310.12546 165.0
[M+HCOO]- 372.12640 190.0
[M+CH3COO]- 386.14205 210.4
[M+Na-2H]- 348.10287 175.2
[M]+ 327.12765 171.8
[M]- 327.12875 171.8
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