CID 138028837

2241141-78-4

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CC(C)N1[C@@H]([C@H](NCC1=O)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2O3/c1-9(2)16-11(17)8-15-12(14(18)19)13(16)10-6-4-3-5-7-10/h3-7,9,12-13,15H,8H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
InChIKey
OYSIUOZGBGLDQP-QWHCGFSZSA-N
Compound name
(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylpiperazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.13174 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13902 161.0
[M+Na]+ 285.12096 166.3
[M-H]- 261.12446 161.9
[M+NH4]+ 280.16556 173.3
[M+K]+ 301.09490 162.5
[M+H-H2O]+ 245.12900 153.0
[M+HCOO]- 307.12994 174.4
[M+CH3COO]- 321.14559 193.4
[M+Na-2H]- 283.10641 160.8
[M]+ 262.13119 156.0
[M]- 262.13229 156.0
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.