CID 1228

100828-16-8

Structural Information

Molecular Formula

C₈H₁₇N₂O₅P

SMILES

C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O

InChI

InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)

InChIKey

CUVGUPIVTLGRGI-UHFFFAOYSA-N

Compound name

4-(3-phosphonopropyl)piperazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 276
References: 2290
Patents: 252.08751 Da
Monoisotopic Mass: -6.8
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]+	253.09479	156.4
[M+Na]+	275.07673	161.5
[M+NH4]+	270.12133	159.0
[M+K]+	291.05067	161.0
[M-H]-	251.08023	151.1
[M+Na-2H]-	273.06218	155.1
[M]+	252.08696	154.7
[M]-	252.08806	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe