CID 95691

Phosphoric triamide, n,n-bis(2-chloroethyl)-

Structural Information

Molecular Formula

C₄H₁₂Cl₂N₃OP

SMILES

C(CCl)N(CCCl)P(=O)(N)N

InChI

InChI=1S/C4H12Cl2N3OP/c5-1-3-9(4-2-6)11(7,8)10/h1-4H2,(H4,7,8,10)

InChIKey

NYQBCNOQNRTAAO-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-chloroethyl)-N-diaminophosphorylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 219.0095 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

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]+	220.01678	145.9
[M+Na]+	241.99872	153.0
[M-H]-	218.00222	145.2
[M+NH4]+	237.04332	165.5
[M+K]+	257.97266	149.8
[M+H-H2O]+	202.00676	140.4
[M+HCOO]-	264.00770	167.0
[M+CH3COO]-	278.02335	194.8
[M+Na-2H]-	239.98417	147.6
[M]+	219.00895	147.8
[M]-	219.01005	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe