CID 25055638

Chembl504576

Structural Information

Molecular Formula

C₇H₁₃Cl₂NO₅S

SMILES

CC(C)(CC(=O)OCCS(=O)(=O)O)N(Cl)Cl

InChI

InChI=1S/C7H13Cl2NO5S/c1-7(2,10(8)9)5-6(11)15-3-4-16(12,13)14/h3-5H2,1-2H3,(H,12,13,14)

InChIKey

PLZUETAAPMHKFR-UHFFFAOYSA-N

Compound name

2-[3-(dichloroamino)-3-methylbutanoyl]oxyethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 292.98914 Da
Monoisotopic Mass: -2.1
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]+	293.99642	155.0
[M+Na]+	315.97836	162.1
[M-H]-	291.98186	155.6
[M+NH4]+	311.02296	171.8
[M+K]+	331.95230	159.3
[M+H-H2O]+	275.98640	152.4
[M+HCOO]-	337.98734	161.5
[M+CH3COO]-	352.00299	196.3
[M+Na-2H]-	313.96381	157.9
[M]+	292.98859	163.1
[M]-	292.98969	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe