CID 3061825

2-(2-(3-nitrobenzoylimino)-5-nitro-4-thiazolin-3-yl)diacetamide

Structural Information

Molecular Formula
C14H11N5O7S
SMILES
CC(=O)C1(C=C(SC1=NC(=O)C2=NC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])CC(=O)N
InChI
InChI=1S/C14H11N5O7S/c1-7(20)14(5-10(15)21)6-11(19(25)26)27-13(14)17-12(22)9-4-8(18(23)24)2-3-16-9/h2-4,6H,5H2,1H3,(H2,15,21)
InChIKey
YFDFYURAUYGLNG-UHFFFAOYSA-N
Compound name
N-[3-acetyl-3-(2-amino-2-oxoethyl)-5-nitrothiophen-2-ylidene]-4-nitropyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.03793 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.04521 183.4
[M+Na]+ 416.02715 185.4
[M-H]- 392.03065 189.0
[M+NH4]+ 411.07175 193.5
[M+K]+ 432.00109 175.3
[M+H-H2O]+ 376.03519 184.2
[M+HCOO]- 438.03613 202.1
[M+CH3COO]- 452.05178 208.8
[M+Na-2H]- 414.01260 188.4
[M]+ 393.03738 179.9
[M]- 393.03848 179.9
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

patents stripe