CID 110830

Dtxsid10884272

Structural Information

Molecular Formula
C16H13N5O7S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H13N5O7S/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28/h2-8,15,22H,1H3,(H,26,27,28)
InChIKey
WLKCLBNDZLXNPP-UHFFFAOYSA-N
Compound name
4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

419.05356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06084 190.6
[M+Na]+ 442.04278 197.0
[M-H]- 418.04628 199.2
[M+NH4]+ 437.08738 198.1
[M+K]+ 458.01672 189.0
[M+H-H2O]+ 402.05082 185.7
[M+HCOO]- 464.05176 209.7
[M+CH3COO]- 478.06741 218.9
[M+Na-2H]- 440.02823 196.8
[M]+ 419.05301 192.1
[M]- 419.05411 192.1
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.