CID 13151

815-18-9

Structural Information

Molecular Formula

C₄H₈Cl₃NO

SMILES

CC(C(C(Cl)(Cl)Cl)O)N

InChI

InChI=1S/C4H8Cl3NO/c1-2(8)3(9)4(5,6)7/h2-3,9H,8H2,1H3

InChIKey

XQPVQVUHNBBXHI-UHFFFAOYSA-N

Compound name

3-amino-1,1,1-trichlorobutan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.96715 Da
Monoisotopic Mass: 1.0
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]+	191.97443	134.8
[M+Na]+	213.95637	142.6
[M-H]-	189.95987	132.3
[M+NH4]+	209.00097	154.4
[M+K]+	229.93031	138.2
[M+H-H2O]+	173.96441	133.9
[M+HCOO]-	235.96535	140.2
[M+CH3COO]-	249.98100	180.5
[M+Na-2H]-	211.94182	137.5
[M]+	190.96660	133.8
[M]-	190.96770	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.