CID 66621

2-amino-5-chloro-4-ethylbenzenesulfonic acid

Structural Information

Molecular Formula
C8H10ClNO3S
SMILES
CCC1=CC(=C(C=C1Cl)S(=O)(=O)O)N
InChI
InChI=1S/C8H10ClNO3S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4H,2,10H2,1H3,(H,11,12,13)
InChIKey
DJOIZOKQHNHZPN-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-ethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

156
Patents

235.00699 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.014266 145.0
[M+Na]+ 257.996208 155.3
[M-H]- 233.999714 147.9
[M+NH4]+ 253.040813 163.5
[M+K]+ 273.970148 150.2
[M+H-H2O]+ 218.004250 141.0
[M+HCOO]- 280.005191 158.2
[M+CH3COO]- 294.020841 186.1
[M+Na-2H]- 255.981656 147.7
[M]+ 235.00644142 148.3
[M]- 235.00753858 148.3
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

patents stripe