CID 171961

4-ethyl-3-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C8H9NO5S
SMILES
CCC1=C(C=C(C=C1)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO5S/c1-2-6-3-4-7(15(12,13)14)5-8(6)9(10)11/h3-5H,2H2,1H3,(H,12,13,14)
InChIKey
VMAGMDKWMAYFDW-UHFFFAOYSA-N
Compound name
4-ethyl-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.02014 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 143.5
[M+Na]+ 254.00936 151.5
[M-H]- 230.01286 146.6
[M+NH4]+ 249.05396 160.5
[M+K]+ 269.98330 144.7
[M+H-H2O]+ 214.01740 142.6
[M+HCOO]- 276.01834 162.0
[M+CH3COO]- 290.03399 177.4
[M+Na-2H]- 251.99481 150.0
[M]+ 231.01959 144.6
[M]- 231.02069 144.6
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

patents stripe