CID 87946

Tosyl cyanide

Structural Information

Molecular Formula
C8H7NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C#N
InChI
InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3
InChIKey
JONIMGVUGJVFQD-UHFFFAOYSA-N
Compound name
(4-methylphenyl)sulfonylformonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2136
Patents

181.01974 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 134.1
[M+Na]+ 204.00896 145.9
[M+NH4]+ 199.05356 139.0
[M+K]+ 219.98290 136.0
[M-H]- 180.01246 128.2
[M+Na-2H]- 201.99441 138.1
[M]+ 181.01919 133.7
[M]- 181.02029 133.7
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