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 178.6
[M+Na]+ 370.10836 183.6
[M-H]- 346.11186 185.8
[M+NH4]+ 365.15296 190.3
[M+K]+ 386.08230 178.4
[M+H-H2O]+ 330.11640 170.4
[M+HCOO]- 392.11734 192.1
[M+CH3COO]- 406.13299 207.7
[M+Na-2H]- 368.09381 180.0
[M]+ 347.11859 175.9
[M]- 347.11969 175.9
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