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

149
Patents

235.00699 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.01427 145.0
[M+Na]+ 257.99621 155.3
[M-H]- 233.99971 147.9
[M+NH4]+ 253.04081 163.5
[M+K]+ 273.97015 150.2
[M+H-H2O]+ 218.00425 141.0
[M+HCOO]- 280.00519 158.2
[M+CH3COO]- 294.02084 186.1
[M+Na-2H]- 255.98166 147.7
[M]+ 235.00644 148.3
[M]- 235.00754 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