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

2292
Patents

252.08751 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09479 158.9
[M+Na]+ 275.07673 162.2
[M-H]- 251.08023 152.2
[M+NH4]+ 270.12133 170.4
[M+K]+ 291.05067 160.1
[M+H-H2O]+ 235.08477 150.2
[M+HCOO]- 297.08571 174.5
[M+CH3COO]- 311.10136 183.2
[M+Na-2H]- 273.06218 158.1
[M]+ 252.08696 153.9
[M]- 252.08806 153.9
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