CID 44242882

Tert-butyl 4-(3-fluoro-2-formylphenyl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C16H21FN2O3
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C(=CC=C2)F)C=O
InChI
InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14-6-4-5-13(17)12(14)11-20/h4-6,11H,7-10H2,1-3H3
InChIKey
OTQOEADQIHBWPY-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-fluoro-2-formylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

308.15363 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16091 172.8
[M+Na]+ 331.14285 179.1
[M-H]- 307.14635 175.0
[M+NH4]+ 326.18745 185.0
[M+K]+ 347.11679 176.1
[M+H-H2O]+ 291.15089 163.3
[M+HCOO]- 353.15183 186.9
[M+CH3COO]- 367.16748 204.4
[M+Na-2H]- 329.12830 174.0
[M]+ 308.15308 171.0
[M]- 308.15418 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

patents stripe