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]+ 210.02194 149.5
[M+Na]+ 232.00388 161.5
[M-H]- 208.00738 154.3
[M+NH4]+ 227.04848 167.3
[M+K]+ 247.97782 158.6
[M+H-H2O]+ 192.01192 137.8
[M+HCOO]- 254.01286 165.0
[M+CH3COO]- 268.02851 194.6
[M+Na-2H]- 229.98933 153.0
[M]+ 209.01411 148.5
[M]- 209.01521 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.