CID 135853586

Dtxsid40886325

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 206.9
[M+Na]+ 504.05842 211.9
[M-H]- 480.06192 218.2
[M+NH4]+ 499.10302 211.1
[M+K]+ 520.03236 203.0
[M+H-H2O]+ 464.06646 200.3
[M+HCOO]- 526.06740 225.4
[M+CH3COO]- 540.08305 230.1
[M+Na-2H]- 502.04387 213.3
[M]+ 481.06865 207.5
[M]- 481.06975 207.5
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.