CID 165803822

Tert-butyl 4-[(5-fluoro-2-formylphenyl)methyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C17H23FN2O3
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C=CC(=C2)F)C=O
InChI
InChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)11-14-10-15(18)5-4-13(14)12-21/h4-5,10,12H,6-9,11H2,1-3H3
InChIKey
WCEOIXHVEUYNQH-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(5-fluoro-2-formylphenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.16928 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17656 177.4
[M+Na]+ 345.15850 183.2
[M-H]- 321.16200 179.4
[M+NH4]+ 340.20310 189.0
[M+K]+ 361.13244 180.0
[M+H-H2O]+ 305.16654 167.7
[M+HCOO]- 367.16748 191.1
[M+CH3COO]- 381.18313 207.3
[M+Na-2H]- 343.14395 178.0
[M]+ 322.16873 175.9
[M]- 322.16983 175.9
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.