CID 56773893

5-formyl-2-methanesulfonylbenzonitrile

Structural Information

Molecular Formula
C9H7NO3S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C=O)C#N
InChI
InChI=1S/C9H7NO3S/c1-14(12,13)9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,1H3
InChIKey
UQKVJFMEGXYHTR-UHFFFAOYSA-N
Compound name
5-formyl-2-methylsulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.01466 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.021936 149.5
[M+Na]+ 232.003878 161.5
[M-H]- 208.007384 154.3
[M+NH4]+ 227.048483 167.3
[M+K]+ 247.977818 158.6
[M+H-H2O]+ 192.011920 137.8
[M+HCOO]- 254.012861 165.0
[M+CH3COO]- 268.028511 194.6
[M+Na-2H]- 229.989326 153.0
[M]+ 209.01411142 148.5
[M]- 209.01520858 148.5
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.