CID 327653

64984-31-2

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CC=C(C=C1)C#CS(=O)(=O)N
InChI
InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)
InChIKey
ZZUZYEMRHCMVTB-UHFFFAOYSA-N
Compound name
2-phenylethynesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

78
References

395
Patents

181.01974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.027016 147.1
[M+Na]+ 204.008958 157.8
[M-H]- 180.012464 149.7
[M+NH4]+ 199.053563 164.9
[M+K]+ 219.982898 153.7
[M+H-H2O]+ 164.017000 135.7
[M+HCOO]- 226.017941 160.7
[M+CH3COO]- 240.033591 184.7
[M+Na-2H]- 201.994406 150.5
[M]+ 181.01919142 141.7
[M]- 181.02028858 141.7
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