CID 111894

68957-41-5

Structural Information

Molecular Formula
C18H21NO4S
SMILES
C1CCC(CC1)C2=CC=C(C=C2)OC3=CC(=C(C=C3)N)S(=O)(=O)O
InChI
InChI=1S/C18H21NO4S/c19-17-11-10-16(12-18(17)24(20,21)22)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5,19H2,(H,20,21,22)
InChIKey
MRGHMZUKQOHAFR-UHFFFAOYSA-N
Compound name
2-amino-5-(4-cyclohexylphenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11914 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 177.8
[M+Na]+ 370.10836 189.2
[M+NH4]+ 365.15296 184.9
[M+K]+ 386.08230 181.5
[M-H]- 346.11186 182.7
[M+Na-2H]- 368.09381 185.5
[M]+ 347.11859 181.2
[M]- 347.11969 181.2
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