CID 50986226

Phenyl-n-(sulfonatooxy)methanimidothioate

Structural Information

Molecular Formula
C8H9NO4S2
SMILES
C1=CC=C(C=C1)CC(=S)NOS(=O)(=O)O
InChI
InChI=1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)
InChIKey
HDEIGSIJUBUHSO-UHFFFAOYSA-N
Compound name
[(2-phenylethanethioyl)amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

246.9973 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.00458 150.2
[M+Na]+ 269.98652 156.9
[M-H]- 245.99002 151.9
[M+NH4]+ 265.03112 166.4
[M+K]+ 285.96046 152.2
[M+H-H2O]+ 229.99456 144.0
[M+HCOO]- 291.99550 162.2
[M+CH3COO]- 306.01115 185.5
[M+Na-2H]- 267.97197 153.5
[M]+ 246.99675 152.1
[M]- 246.99785 152.1
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.