CID 3058866

Brn 4478995

Structural Information

Molecular Formula
C12H9NO4S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(O2)C#N
InChI
InChI=1S/C12H9NO4S/c1-16-9-2-5-11(6-3-9)18(14,15)12-7-4-10(8-13)17-12/h2-7H,1H3
InChIKey
RNXZEIGKTDHLOB-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)sulfonylfuran-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.02524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.032516 164.6
[M+Na]+ 286.014458 177.2
[M-H]- 262.017964 172.2
[M+NH4]+ 281.059063 180.7
[M+K]+ 301.988398 174.3
[M+H-H2O]+ 246.022500 152.1
[M+HCOO]- 308.023441 180.7
[M+CH3COO]- 322.039091 201.5
[M+Na-2H]- 283.999906 167.7
[M]+ 263.02469142 165.4
[M]- 263.02578858 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.