CID 3161921

1093946-38-3

Structural Information

Molecular Formula
C17H18N2O3
SMILES
C1CN(C(C(=O)N1)CC(=O)O)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H18N2O3/c20-16(21)10-15-17(22)18-8-9-19(15)11-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,15H,8-11H2,(H,18,22)(H,20,21)
InChIKey
STFMMAZDBQEUDU-UHFFFAOYSA-N
Compound name
2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.13174 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.139016 169.8
[M+Na]+ 321.120958 175.2
[M-H]- 297.124464 171.1
[M+NH4]+ 316.165563 181.3
[M+K]+ 337.094898 169.5
[M+H-H2O]+ 281.129000 160.6
[M+HCOO]- 343.129941 182.7
[M+CH3COO]- 357.145591 199.4
[M+Na-2H]- 319.106406 172.3
[M]+ 298.13119142 165.1
[M]- 298.13228858 165.1
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.