CID 3023851

94159-55-4

Structural Information

Molecular Formula
C9H9NO4S
SMILES
CCOC1=CC(=C(C=C1)C#N)S(=O)(=O)O
InChI
InChI=1S/C9H9NO4S/c1-2-14-8-4-3-7(6-10)9(5-8)15(11,12)13/h3-5H,2H2,1H3,(H,11,12,13)
InChIKey
SDXRQNSIKNPHTJ-UHFFFAOYSA-N
Compound name
2-cyano-5-ethoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

227.02522 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 153.1
[M+Na]+ 250.014438 164.2
[M-H]- 226.017944 156.5
[M+NH4]+ 245.059043 169.6
[M+K]+ 265.988378 161.6
[M+H-H2O]+ 210.022480 141.4
[M+HCOO]- 272.023421 167.3
[M+CH3COO]- 286.039071 195.0
[M+Na-2H]- 247.999886 156.4
[M]+ 227.02467142 152.3
[M]- 227.02576858 152.3
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.