CID 369249

Nsc640980

Structural Information

Molecular Formula
C25H14FN3O7S
SMILES
C1=CC=C2C(=C1)C(OC2=O)C(C(=O)C3=CC=CC=C3F)C(=O)C(=O)NC4=NC5=C(S4)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H14FN3O7S/c26-16-8-4-3-7-15(16)20(30)19(22-13-5-1-2-6-14(13)24(33)36-22)21(31)23(32)28-25-27-17-10-9-12(29(34)35)11-18(17)37-25/h1-11,19,22H,(H,27,28,32)
InChIKey
WVZLFXMXNBWPRY-UHFFFAOYSA-N
Compound name
4-(2-fluorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.05365 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.06093 216.3
[M+Na]+ 542.04287 220.1
[M-H]- 518.04637 226.7
[M+NH4]+ 537.08747 222.8
[M+K]+ 558.01681 213.7
[M+H-H2O]+ 502.05091 212.3
[M+HCOO]- 564.05185 230.0
[M+CH3COO]- 578.06750 237.3
[M+Na-2H]- 540.02832 217.1
[M]+ 519.05310 219.2
[M]- 519.05420 219.2
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.