CID 137356227

Refchem:893770

Structural Information

Molecular Formula
C16H20ClFN2O3
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C(=CC(=C2)Cl)F)C=O
InChI
InChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-11(17)8-13(18)12(14)10-21/h8-10H,4-7H2,1-3H3
InChIKey
MYFQBWLXDHPZFJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(5-chloro-3-fluoro-2-formylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

342.11465 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12193 177.7
[M+Na]+ 365.10387 185.6
[M-H]- 341.10737 180.2
[M+NH4]+ 360.14847 189.7
[M+K]+ 381.07781 181.0
[M+H-H2O]+ 325.11191 168.9
[M+HCOO]- 387.11285 187.2
[M+CH3COO]- 401.12850 209.2
[M+Na-2H]- 363.08932 177.8
[M]+ 342.11410 178.4
[M]- 342.11520 178.4
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