CID 4195625

Dtxsid401341041

Structural Information

Molecular Formula
C16H13N5O7S
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=CC(=C3)[N+](=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/h2-8,19,22H,1H3,(H,26,27,28)
InChIKey
UIRTWTSDHJNUOK-UHFFFAOYSA-N
Compound name
4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

419.05356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06084 189.8
[M+Na]+ 442.04278 196.7
[M-H]- 418.04628 197.6
[M+NH4]+ 437.08738 196.8
[M+K]+ 458.01672 187.7
[M+H-H2O]+ 402.05082 185.1
[M+HCOO]- 464.05176 208.8
[M+CH3COO]- 478.06741 216.4
[M+Na-2H]- 440.02823 196.5
[M]+ 419.05301 191.0
[M]- 419.05411 191.0
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.