CID 406067

Chembl56028

Structural Information

Molecular Formula
C11H19NO6P2
SMILES
CCCCC1=CC=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H19NO6P2/c1-2-3-4-9-5-7-10(8-6-9)12-11(19(13,14)15)20(16,17)18/h5-8,11-12H,2-4H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKey
KMYNACROKQZKCW-UHFFFAOYSA-N
Compound name
[(4-butylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

323.06876 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.07604 177.1
[M+Na]+ 346.05798 180.6
[M-H]- 322.06148 172.6
[M+NH4]+ 341.10258 188.7
[M+K]+ 362.03192 178.7
[M+H-H2O]+ 306.06602 166.8
[M+HCOO]- 368.06696 203.1
[M+CH3COO]- 382.08261 200.9
[M+Na-2H]- 344.04343 176.7
[M]+ 323.06821 177.3
[M]- 323.06931 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.