CID 15181147

4-(1-methyl-1-phenylethyl)phenyl 3-diazo-3,4-dihydro-4-oxo-1-naphthalenesulfonate

Structural Information

Molecular Formula
C25H21N2O4S
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OS(=O)(=O)C3=CC(=C(C4=CC=CC=C43)O)[N+]#N
InChI
InChI=1S/C25H20N2O4S/c1-25(2,17-8-4-3-5-9-17)18-12-14-19(15-13-18)31-32(29,30)23-16-22(27-26)24(28)21-11-7-6-10-20(21)23/h3-16H,1-2H3/p+1
InChIKey
JESYNYNAHCTBAR-UHFFFAOYSA-O
Compound name
1-hydroxy-4-[4-(2-phenylpropan-2-yl)phenoxy]sulfonylnaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

445.1222 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12948 227.4
[M+Na]+ 468.11142 236.9
[M-H]- 444.11492 235.7
[M+NH4]+ 463.15602 235.3
[M+K]+ 484.08536 224.1
[M+H-H2O]+ 428.11946 213.9
[M+HCOO]- 490.12040 238.5
[M+CH3COO]- 504.13605 231.3
[M+Na-2H]- 466.09687 232.6
[M]+ 445.12165 224.6
[M]- 445.12275 224.6
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.