CID 9570990

108679-70-5

Structural Information

Molecular Formula
C16H12N6O6S2
SMILES
C1=CC(=CC=C1/C=N/NC(=O)C(=O)NS(=O)(=O)C2=CC3=C(C=C2)N=C(S3)N)[N+](=O)[O-]
InChI
InChI=1S/C16H12N6O6S2/c17-16-19-12-6-5-11(7-13(12)29-16)30(27,28)21-15(24)14(23)20-18-8-9-1-3-10(4-2-9)22(25)26/h1-8H,(H2,17,19)(H,20,23)(H,21,24)/b18-8+
InChIKey
WVFMAZAKHGEFJO-QGMBQPNBSA-N
Compound name
N'-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]-N-[(E)-(4-nitrophenyl)methylideneamino]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.02597 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03325 192.1
[M+Na]+ 471.01519 196.0
[M-H]- 447.01869 198.6
[M+NH4]+ 466.05979 200.1
[M+K]+ 486.98913 186.9
[M+H-H2O]+ 431.02323 187.7
[M+HCOO]- 493.02417 208.6
[M+CH3COO]- 507.03982 225.7
[M+Na-2H]- 469.00064 201.8
[M]+ 448.02542 192.5
[M]- 448.02652 192.5
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.