CID 3058895

2-furancarbonitrile, 5-((4-methylphenyl)sulfonyl)-

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]+ 248.037596 162.2
[M+Na]+ 270.019538 175.0
[M-H]- 246.023044 169.8
[M+NH4]+ 265.064143 179.0
[M+K]+ 285.993478 171.5
[M+H-H2O]+ 230.027580 149.8
[M+HCOO]- 292.028521 178.1
[M+CH3COO]- 306.044171 199.6
[M+Na-2H]- 268.004986 165.0
[M]+ 247.02977142 161.7
[M]- 247.03086858 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.