CID 5057373

Tert-butyl 3,3,3-trichloropropanimidate

Structural Information

Molecular Formula

C₇H₁₂Cl₃NO

SMILES

CC(C)(C)OC(=N)CC(Cl)(Cl)Cl

InChI

InChI=1S/C7H12Cl3NO/c1-6(2,3)12-5(11)4-7(8,9)10/h11H,4H2,1-3H3

InChIKey

XPCUHQWXLWXWNS-UHFFFAOYSA-N

Compound name

tert-butyl 3,3,3-trichloropropanimidate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 230.99844 Da
Monoisotopic Mass: 3.0
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]+	232.00572	148.3
[M+Na]+	253.98766	156.4
[M-H]-	229.99116	147.6
[M+NH4]+	249.03226	167.5
[M+K]+	269.96160	151.8
[M+H-H2O]+	213.99570	146.7
[M+HCOO]-	275.99664	154.3
[M+CH3COO]-	290.01229	189.7
[M+Na-2H]-	251.97311	152.7
[M]+	230.99789	150.5
[M]-	230.99899	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe