CID 135429932

Nsc620302

Structural Information

Molecular Formula
C16H16IN3O8S
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)N/N=C/C2=C(C(=CC(=C2)[N+](=O)[O-])I)O)OC)OC
InChI
InChI=1S/C16H16IN3O8S/c1-26-12-4-5-13(16(28-3)15(12)27-2)29(24,25)19-18-8-9-6-10(20(22)23)7-11(17)14(9)21/h4-8,19,21H,1-3H3/b18-8+
InChIKey
TTZBSGVMEPMXJY-QGMBQPNBSA-N
Compound name
N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-2,3,4-trimethoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.9703 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.97758 217.6
[M+Na]+ 559.95952 215.8
[M-H]- 535.96302 217.2
[M+NH4]+ 555.00412 221.2
[M+K]+ 575.93346 215.0
[M+H-H2O]+ 519.96756 208.3
[M+HCOO]- 581.96850 232.2
[M+CH3COO]- 595.98415 229.0
[M+Na-2H]- 557.94497 210.0
[M]+ 536.96975 219.8
[M]- 536.97085 219.8
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.