CID 15946517

655225-02-8

Structural Information

Molecular Formula

C₁₂H₂₃BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CCCBr

InChI

InChI=1S/C12H23BrN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3

InChIKey

SQJTVQSZFVOIQV-UHFFFAOYSA-N

Compound name

tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 306.0943 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.101576	166.6
[M+Na]+	329.083518	174.6
[M-H]-	305.087024	169.2
[M+NH4]+	324.128123	183.0
[M+K]+	345.057458	164.4
[M+H-H2O]+	289.091560	165.5
[M+HCOO]-	351.092501	179.4
[M+CH3COO]-	365.108151	199.6
[M+Na-2H]-	327.068966	170.3
[M]+	306.09375142	184.3
[M]-	306.09484858	184.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe