CID 519981

4-(methylsulfonyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

316
Patents

181.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 143.5
[M+Na]+ 204.00896 155.2
[M-H]- 180.01246 148.2
[M+NH4]+ 199.05356 162.4
[M+K]+ 219.98290 152.4
[M+H-H2O]+ 164.01700 132.0
[M+HCOO]- 226.01794 159.1
[M+CH3COO]- 240.03359 189.8
[M+Na-2H]- 201.99441 147.9
[M]+ 181.01919 141.3
[M]- 181.02029 141.3
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