CID 189891

Butedronic acid

Structural Information

Molecular Formula
C5H10O10P2
SMILES
C(C(C(P(=O)(O)O)P(=O)(O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey
LDTZSTJLVYBEKB-UHFFFAOYSA-N
Compound name
2-(diphosphonomethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

488
Patents

291.9749 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.98218 155.8
[M+Na]+ 314.96412 157.0
[M-H]- 290.96762 159.8
[M+NH4]+ 310.00872 156.6
[M+K]+ 330.93806 147.2
[M+H-H2O]+ 274.97216 149.3
[M+HCOO]- 336.97310 162.6
[M+CH3COO]- 350.98875 186.7
[M+Na-2H]- 312.94957 144.7
[M]+ 291.97435 150.3
[M]- 291.97545 150.3
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