CID 54592693

1311314-16-5

Structural Information

Molecular Formula
C10H13Cl2NS
SMILES
CCC(CN)SC1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C10H13Cl2NS/c1-2-8(6-13)14-10-5-7(11)3-4-9(10)12/h3-5,8H,2,6,13H2,1H3
InChIKey
IHAUJYFNOFHEBN-UHFFFAOYSA-N
Compound name
2-(2,5-dichlorophenyl)sulfanylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.01457 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02185 149.9
[M+Na]+ 272.00379 158.5
[M-H]- 248.00729 152.8
[M+NH4]+ 267.04839 168.9
[M+K]+ 287.97773 152.2
[M+H-H2O]+ 232.01183 146.1
[M+HCOO]- 294.01277 158.5
[M+CH3COO]- 308.02842 193.8
[M+Na-2H]- 269.98924 149.9
[M]+ 249.01402 153.5
[M]- 249.01512 153.5
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.