CID 7578289

(s)-benzyl 3-methylpiperazine-1-carboxylate

Structural Information

Molecular Formula
C13H18N2O2
SMILES
C[C@H]1CN(CCN1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
InChIKey
JRPIQMPFKMFAOX-NSHDSACASA-N
Compound name
benzyl (3S)-3-methylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

234.13683 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 155.4
[M+Na]+ 257.126048 159.9
[M-H]- 233.129554 156.9
[M+NH4]+ 252.170653 169.2
[M+K]+ 273.099988 156.6
[M+H-H2O]+ 217.134090 146.5
[M+HCOO]- 279.135031 171.2
[M+CH3COO]- 293.150681 186.7
[M+Na-2H]- 255.111496 158.6
[M]+ 234.13628142 150.7
[M]- 234.13737858 150.7
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