CID 105283

3-(benzoyloxy)-4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo)naphthalene-1-sulphonyl chloride

Structural Information

Molecular Formula
C27H19ClN4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)Cl)OC(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H19ClN4O5S/c1-17-24(26(33)32(31-17)19-12-6-3-7-13-19)29-30-25-21-15-9-8-14-20(21)23(38(28,35)36)16-22(25)37-27(34)18-10-4-2-5-11-18/h2-16,24H,1H3
InChIKey
COOWXSUBTWEXRC-UHFFFAOYSA-N
Compound name
[4-chlorosulfonyl-1-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.0765 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.08378 230.2
[M+Na]+ 569.06572 239.0
[M-H]- 545.06922 244.4
[M+NH4]+ 564.11032 236.4
[M+K]+ 585.03966 233.1
[M+H-H2O]+ 529.07376 219.0
[M+HCOO]- 591.07470 243.5
[M+CH3COO]- 605.09035 238.4
[M+Na-2H]- 567.05117 231.9
[M]+ 546.07595 238.9
[M]- 546.07705 238.9
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

No patent data available for this compound.