CID 135853586

64743-14-2

Structural Information

Molecular Formula
C21H15N5O7S
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H15N5O7S/c27-20-16(11-15(26(29)30)12-17(20)34(31,32)33)22-23-19-18(13-7-3-1-4-8-13)24-25(21(19)28)14-9-5-2-6-10-14/h1-12,19,27H,(H,31,32,33)
InChIKey
YSPMRORHTQVGCD-UHFFFAOYSA-N
Compound name
2-hydroxy-5-nitro-3-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.0692 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.07648 203.0
[M+Na]+ 504.05842 215.1
[M+NH4]+ 499.10302 206.3
[M+K]+ 520.03236 213.6
[M-H]- 480.06192 209.1
[M+Na-2H]- 502.04387 211.7
[M]+ 481.06865 206.4
[M]- 481.06975 206.4
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.