CID 210918

1-(2-aminoethylthio)-2,2,2-trichloroethanol hydrochloride

Structural Information

Molecular Formula
C4H8Cl3NOS
SMILES
C(CSC(C(Cl)(Cl)Cl)O)N
InChI
InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2
InChIKey
JMRQTBAGBSPLJA-UHFFFAOYSA-N
Compound name
1-(2-aminoethylsulfanyl)-2,2,2-trichloroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.93922 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.94650 140.3
[M+Na]+ 245.92844 147.6
[M-H]- 221.93194 138.0
[M+NH4]+ 240.97304 159.0
[M+K]+ 261.90238 142.3
[M+H-H2O]+ 205.93648 139.2
[M+HCOO]- 267.93742 141.2
[M+CH3COO]- 281.95307 183.3
[M+Na-2H]- 243.91389 141.1
[M]+ 222.93867 141.4
[M]- 222.93977 141.4
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.