CID 84770

(1-aminoethylidene)bisphosphonic acid

Structural Information

Molecular Formula
C2H9NO6P2
SMILES
CC(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C2H9NO6P2/c1-2(3,10(4,5)6)11(7,8)9/h3H2,1H3,(H2,4,5,6)(H2,7,8,9)
InChIKey
GPCTYPSWRBUGFH-UHFFFAOYSA-N
Compound name
(1-amino-1-phosphonoethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2708
Patents

204.99051 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99779 146.0
[M+Na]+ 227.97973 152.1
[M-H]- 203.98323 138.5
[M+NH4]+ 223.02433 162.2
[M+K]+ 243.95367 151.7
[M+H-H2O]+ 187.98777 138.3
[M+HCOO]- 249.98871 172.1
[M+CH3COO]- 264.00436 176.0
[M+Na-2H]- 225.96518 149.7
[M]+ 204.98996 144.4
[M]- 204.99106 144.4
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