CID 46943413

3-ethynylbenzenesulfonamide

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C#CC1=CC(=CC=C1)S(=O)(=O)N
InChI
InChI=1S/C8H7NO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
InChIKey
WGEWFHNQCHZZMF-UHFFFAOYSA-N
Compound name
3-ethynylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

181.01974 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 145.9
[M+Na]+ 204.00896 157.1
[M-H]- 180.01246 148.7
[M+NH4]+ 199.05356 163.8
[M+K]+ 219.98290 153.2
[M+H-H2O]+ 164.01700 134.6
[M+HCOO]- 226.01794 159.4
[M+CH3COO]- 240.03359 186.9
[M+Na-2H]- 201.99441 148.8
[M]+ 181.01919 141.0
[M]- 181.02029 141.0
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