CID 87946

19158-51-1

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
2
Annotation Hits

5
References

2193
Patents

181.01974 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.027016 143.5
[M+Na]+ 204.008958 155.2
[M-H]- 180.012464 148.2
[M+NH4]+ 199.053563 162.4
[M+K]+ 219.982898 152.4
[M+H-H2O]+ 164.017000 132.0
[M+HCOO]- 226.017941 159.1
[M+CH3COO]- 240.033591 189.8
[M+Na-2H]- 201.994406 147.9
[M]+ 181.01919142 141.3
[M]- 181.02028858 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