CID 268522

Mls002704091

Structural Information

Molecular Formula
C13H11N3O5S
SMILES
C1=CC=C(C=C1)C(=O)NNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O5S/c17-13(10-4-2-1-3-5-10)14-15-22(20,21)12-8-6-11(7-9-12)16(18)19/h1-9,15H,(H,14,17)
InChIKey
IUISCMGJOKNHEL-UHFFFAOYSA-N
Compound name
N'-(4-nitrophenyl)sulfonylbenzohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

321.04193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04921 165.1
[M+Na]+ 344.03115 169.4
[M-H]- 320.03465 171.5
[M+NH4]+ 339.07575 177.1
[M+K]+ 360.00509 161.6
[M+H-H2O]+ 304.03919 161.1
[M+HCOO]- 366.04013 185.8
[M+CH3COO]- 380.05578 198.9
[M+Na-2H]- 342.01660 173.3
[M]+ 321.04138 163.6
[M]- 321.04248 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe