CID 88997

21658-95-7

Structural Information

Molecular Formula

C₈H₁₆NO₃P

SMILES

CC(C)OP(=O)(CC#N)OC(C)C

InChI

InChI=1S/C8H16NO3P/c1-7(2)11-13(10,6-5-9)12-8(3)4/h7-8H,6H2,1-4H3

InChIKey

MQDIIJHQSUNBKA-UHFFFAOYSA-N

Compound name

2-di(propan-2-yloxy)phosphorylacetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 50
Patents: 205.08678 Da
Monoisotopic Mass: 0.9
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]+	206.09406	140.9
[M+Na]+	228.07600	148.9
[M-H]-	204.07950	140.8
[M+NH4]+	223.12060	158.8
[M+K]+	244.04994	149.9
[M+H-H2O]+	188.08404	128.0
[M+HCOO]-	250.08498	163.2
[M+CH3COO]-	264.10063	200.0
[M+Na-2H]-	226.06145	142.7
[M]+	205.08623	141.2
[M]-	205.08733	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe