CID 4312242

82611-88-9

Structural Information

Molecular Formula
C12H19NO4S
SMILES
CCN(CCCS(=O)(=O)O)C1=CC(=CC=C1)OC
InChI
InChI=1S/C12H19NO4S/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16)
InChIKey
STBWJPWQQLXSCK-UHFFFAOYSA-N
Compound name
3-(N-ethyl-3-methoxyanilino)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1632
Patents

273.1035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.110776 160.4
[M+Na]+ 296.092718 166.7
[M-H]- 272.096224 163.8
[M+NH4]+ 291.137323 176.8
[M+K]+ 312.066658 164.6
[M+H-H2O]+ 256.100760 153.6
[M+HCOO]- 318.101701 178.2
[M+CH3COO]- 332.117351 197.9
[M+Na-2H]- 294.078166 163.4
[M]+ 273.10295142 166.3
[M]- 273.10404858 166.3
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.