CID 70739

N-thionylaniline

Structural Information

Molecular Formula
C6H5NOS
SMILES
C1=CC=C(C=C1)N=S=O
InChI
InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H
InChIKey
FIOJWGRGPONADF-UHFFFAOYSA-N
Compound name
(sulfinylamino)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

467
Patents

139.00919 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 122.3
[M+Na]+ 161.998408 131.4
[M-H]- 138.001914 128.0
[M+NH4]+ 157.043013 144.9
[M+K]+ 177.972348 129.4
[M+H-H2O]+ 122.006450 116.5
[M+HCOO]- 184.007391 145.6
[M+CH3COO]- 198.023041 173.2
[M+Na-2H]- 159.983856 129.4
[M]+ 139.00864142 124.3
[M]- 139.00973858 124.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe