[(isopropylimino)dimethylene]bisphosphonic acid (C5H15NO6P2)

Structural Information

Molecular Formula

C₅H₁₅NO₆P₂

SMILES

CC(C)N(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C5H15NO6P2/c1-5(2)6(3-13(7,8)9)4-14(10,11)12/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12)

InChIKey

MOJRXHQNPURCNP-UHFFFAOYSA-N

Compound name

[phosphonomethyl(propan-2-yl)amino]methylphosphonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.044736	156.7
[M+Na]+	270.026678	161.3
[M-H]-	246.030184	150.7
[M+NH4]+	265.071283	172.2
[M+K]+	286.000618	162.1
[M+H-H2O]+	230.034720	148.0
[M+HCOO]-	292.035661	183.8
[M+CH3COO]-	306.051311	189.0
[M+Na-2H]-	268.012126	156.9
[M]+	247.03691142	158.7
[M]-	247.03800858	158.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

248.044736

156.7

[M+Na]+

270.026678

161.3

[M-H]-

246.030184

150.7

[M+NH4]+

265.071283

172.2

[M+K]+

286.000618

162.1

[M+H-H2O]+

230.034720

148.0

[M+HCOO]-

292.035661

183.8

[M+CH3COO]-

306.051311

189.0

[M+Na-2H]-

268.012126

156.9

[M]+

247.03691142

158.7

[M]-

247.03800858

158.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[(isopropylimino)dimethylene]bisphosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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