CID 405401

N-(diphosphonomethyl)-3-methylbutan-1-aminium

Structural Information

Molecular Formula
C6H17NO6P2
SMILES
CC(C)CCNC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H17NO6P2/c1-5(2)3-4-7-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)
InChIKey
YEJDKVYILKPNIE-UHFFFAOYSA-N
Compound name
[(3-methylbutylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

261.0531 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06038 163.0
[M+Na]+ 284.04232 166.7
[M-H]- 260.04582 155.3
[M+NH4]+ 279.08692 156.7
[M+K]+ 300.01626 166.4
[M+H-H2O]+ 244.05036 154.2
[M+HCOO]- 306.05130 170.0
[M+CH3COO]- 320.06695 189.7
[M+Na-2H]- 282.02777 162.0
[M]+ 261.05255 163.3
[M]- 261.05365 163.3
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