CID 99986

50510-16-2

Structural Information

Molecular Formula
C9H11Cl2NOS
SMILES
C1=CC(=C(C=C1SCC(CN)O)Cl)Cl
InChI
InChI=1S/C9H11Cl2NOS/c10-8-2-1-7(3-9(8)11)14-5-6(13)4-12/h1-3,6,13H,4-5,12H2
InChIKey
LOWQSAJOHJTFNH-UHFFFAOYSA-N
Compound name
1-amino-3-(3,4-dichlorophenyl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.99384 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.00112 148.1
[M+Na]+ 273.98306 156.6
[M-H]- 249.98656 149.8
[M+NH4]+ 269.02766 166.3
[M+K]+ 289.95700 150.2
[M+H-H2O]+ 233.99110 144.8
[M+HCOO]- 295.99204 155.9
[M+CH3COO]- 310.00769 190.3
[M+Na-2H]- 271.96851 148.4
[M]+ 250.99329 151.0
[M]- 250.99439 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.