CID 44522398

301672-89-9

Structural Information

Molecular Formula
C16H25N3O2
SMILES
CC1=C(C=CC(=C1)N2CCN(CC2)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C16H25N3O2/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11H,7-10,17H2,1-4H3
InChIKey
VVQHZVVDJPYECU-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

291.19467 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.20195 173.0
[M+Na]+ 314.18389 178.2
[M-H]- 290.18739 176.1
[M+NH4]+ 309.22849 185.6
[M+K]+ 330.15783 175.3
[M+H-H2O]+ 274.19193 164.4
[M+HCOO]- 336.19287 188.2
[M+CH3COO]- 350.20852 204.8
[M+Na-2H]- 312.16934 174.0
[M]+ 291.19412 169.9
[M]- 291.19522 169.9
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