CID 20785711

Tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C16H24FN3O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)CN)F
InChI
InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-12(11-18)10-13(14)17/h4-5,10H,6-9,11,18H2,1-3H3
InChIKey
RKPOSFCQCMOLPM-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-(aminomethyl)-2-fluorophenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

309.18524 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.192516 176.1
[M+Na]+ 332.174458 181.3
[M-H]- 308.177964 177.7
[M+NH4]+ 327.219063 187.8
[M+K]+ 348.148398 177.9
[M+H-H2O]+ 292.182500 166.4
[M+HCOO]- 354.183441 190.2
[M+CH3COO]- 368.199091 207.5
[M+Na-2H]- 330.159906 176.5
[M]+ 309.18469142 171.8
[M]- 309.18578858 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

No literature data available for this compound.

Patent stripe

patents stripe