CID 19130

Natrin

Structural Information

Molecular Formula
C8H7Cl3O5S
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)OCCOS(=O)(=O)O
InChI
InChI=1S/C8H7Cl3O5S/c9-5-3-7(11)8(4-6(5)10)15-1-2-16-17(12,13)14/h3-4H,1-2H2,(H,12,13,14)
InChIKey
YWNCRLWPJZLWGH-UHFFFAOYSA-N
Compound name
2-(2,4,5-trichlorophenoxy)ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

319.908 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.91528 154.3
[M+Na]+ 342.89722 165.0
[M-H]- 318.90072 156.8
[M+NH4]+ 337.94182 170.4
[M+K]+ 358.87116 160.0
[M+H-H2O]+ 302.90526 152.3
[M+HCOO]- 364.90620 157.7
[M+CH3COO]- 378.92185 195.8
[M+Na-2H]- 340.88267 156.9
[M]+ 319.90745 163.0
[M]- 319.90855 163.0
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

patents stripe