CID 369447

Nsc641217

Structural Information

Molecular Formula
C18H10N4O8S
SMILES
C1=CC=C2C(=C1)C(OC2=O)C(C(=O)C(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H10N4O8S/c23-14(13(22(28)29)15-9-3-1-2-4-10(9)17(25)30-15)16(24)20-18-19-11-6-5-8(21(26)27)7-12(11)31-18/h1-7,13,15H,(H,19,20,24)
InChIKey
UNVGZMGBVIZMOB-UHFFFAOYSA-N
Compound name
3-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.02194 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.02922 197.0
[M+Na]+ 465.01116 199.0
[M-H]- 441.01466 205.0
[M+NH4]+ 460.05576 205.2
[M+K]+ 480.98510 189.7
[M+H-H2O]+ 425.01920 198.4
[M+HCOO]- 487.02014 213.2
[M+CH3COO]- 501.03579 215.8
[M+Na-2H]- 462.99661 203.7
[M]+ 442.02139 197.3
[M]- 442.02249 197.3
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.