CID 135429933

Nsc620303

Structural Information

Molecular Formula
C13H9IN4O7S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N/N=C/C2=C(C(=CC(=C2)I)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C13H9IN4O7S/c14-9-4-8(13(19)12(5-9)18(22)23)7-15-16-26(24,25)11-3-1-2-10(6-11)17(20)21/h1-7,16,19H/b15-7+
InChIKey
OYVGPXQWKHJMEK-VIZOYTHASA-N
Compound name
N-[(E)-(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.92368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.93096 206.5
[M+Na]+ 514.91290 203.2
[M-H]- 490.91640 205.9
[M+NH4]+ 509.95750 210.2
[M+K]+ 530.88684 196.9
[M+H-H2O]+ 474.92094 201.5
[M+HCOO]- 536.92188 221.7
[M+CH3COO]- 550.93753 212.9
[M+Na-2H]- 512.89835 202.8
[M]+ 491.92313 201.0
[M]- 491.92423 201.0
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.