CID 3058895

Brn 4690702

Structural Information

Molecular Formula
C12H9NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(O2)C#N
InChI
InChI=1S/C12H9NO3S/c1-9-2-5-11(6-3-9)17(14,15)12-7-4-10(8-13)16-12/h2-7H,1H3
InChIKey
MNTSMTCDKVHWBG-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)sulfonylfuran-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.03032 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03760 162.2
[M+Na]+ 270.01954 175.0
[M-H]- 246.02304 169.8
[M+NH4]+ 265.06414 179.0
[M+K]+ 285.99348 171.5
[M+H-H2O]+ 230.02758 149.8
[M+HCOO]- 292.02852 178.1
[M+CH3COO]- 306.04417 199.6
[M+Na-2H]- 268.00499 165.0
[M]+ 247.02977 161.7
[M]- 247.03087 161.7
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

No patent data available for this compound.