CID 370980

Nsc644786

Structural Information

Molecular Formula
C24H14N4O7S
SMILES
C1=CC=C2C(=C1)C(OC2=O)C(C(=O)C3=CC=NC=C3)C(=O)C(=O)NC4=NC5=C(S4)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H14N4O7S/c29-19(12-7-9-25-10-8-12)18(21-14-3-1-2-4-15(14)23(32)35-21)20(30)22(31)27-24-26-16-6-5-13(28(33)34)11-17(16)36-24/h1-11,18,21H,(H,26,27,31)
InChIKey
IYGRIYUTRPRIDT-UHFFFAOYSA-N
Compound name
N-(6-nitro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.05832 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.06560 211.0
[M+Na]+ 525.04754 214.3
[M-H]- 501.05104 221.5
[M+NH4]+ 520.09214 216.6
[M+K]+ 541.02148 208.4
[M+H-H2O]+ 485.05558 207.2
[M+HCOO]- 547.05652 224.9
[M+CH3COO]- 561.07217 233.3
[M+Na-2H]- 523.03299 213.6
[M]+ 502.05777 214.3
[M]- 502.05887 214.3
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.