CID 77278

3694-83-5

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CCC1=C(C=C(C=C1)S(=O)(=O)O)N
InChI
InChI=1S/C8H11NO3S/c1-2-6-3-4-7(5-8(6)9)13(10,11)12/h3-5H,2,9H2,1H3,(H,10,11,12)
InChIKey
CORQIZCSHKRWRQ-UHFFFAOYSA-N
Compound name
3-amino-4-ethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

201.04596 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.053236 139.7
[M+Na]+ 224.035178 148.7
[M-H]- 200.038684 142.3
[M+NH4]+ 219.079783 158.5
[M+K]+ 240.009118 145.2
[M+H-H2O]+ 184.043220 134.4
[M+HCOO]- 246.044161 157.5
[M+CH3COO]- 260.059811 181.0
[M+Na-2H]- 222.020626 143.4
[M]+ 201.04541142 140.8
[M]- 201.04650858 140.8
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