CID 3829796

1,1-diphosphonooctylamine

Structural Information

Molecular Formula
C8H21NO6P2
SMILES
CCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-7-8(9,16(10,11)12)17(13,14)15/h2-7,9H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKey
BQIYVTCUMQVDEJ-UHFFFAOYSA-N
Compound name
(1-amino-1-phosphonooctyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

289.0844 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.091676 174.1
[M+Na]+ 312.073618 177.7
[M-H]- 288.077124 165.6
[M+NH4]+ 307.118223 152.6
[M+K]+ 328.047558 176.1
[M+H-H2O]+ 272.081660 165.3
[M+HCOO]- 334.082601 172.6
[M+CH3COO]- 348.098251 194.2
[M+Na-2H]- 310.059066 175.0
[M]+ 289.08385142 174.7
[M]- 289.08494858 174.7
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