CID 6622

Smith's sulfone

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCCO
InChI
InChI=1S/C14H16N2O3S/c15-11-1-5-13(6-2-11)20(18,19)14-7-3-12(4-8-14)16-9-10-17/h1-8,16-17H,9-10,15H2
InChIKey
LLBKEUTWJFQRJU-UHFFFAOYSA-N
Compound name
2-[4-(4-aminophenyl)sulfonylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

250
Patents

292.08817 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 163.8
[M+Na]+ 315.07739 170.7
[M-H]- 291.08089 168.8
[M+NH4]+ 310.12199 178.0
[M+K]+ 331.05133 165.2
[M+H-H2O]+ 275.08543 156.3
[M+HCOO]- 337.08637 182.2
[M+CH3COO]- 351.10202 200.2
[M+Na-2H]- 313.06284 168.1
[M]+ 292.08762 163.8
[M]- 292.08872 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe