CID 9578886

Nsc638681

Structural Information

Molecular Formula
C13H11N3O5S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C13H11N3O5S/c17-16(18)12-3-1-2-10(8-12)9-14-15-11-4-6-13(7-5-11)22(19,20)21/h1-9,15H,(H,19,20,21)/b14-9+
InChIKey
SAVFSAFMBXOSBY-NTEUORMPSA-N
Compound name
4-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.04193 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04921 165.6
[M+Na]+ 344.03115 171.1
[M-H]- 320.03465 172.4
[M+NH4]+ 339.07575 178.0
[M+K]+ 360.00509 162.8
[M+H-H2O]+ 304.03919 161.7
[M+HCOO]- 366.04013 187.3
[M+CH3COO]- 380.05578 199.4
[M+Na-2H]- 342.01660 174.3
[M]+ 321.04138 165.2
[M]- 321.04248 165.2
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.