CID 216893

37852-57-6

Structural Information

Molecular Formula
C14H9N3O4S
SMILES
C1=CSC(=C1)C2=NOC(=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O4S/c18-14(9-3-5-10(6-4-9)17(19)20)15-13-8-11(16-21-13)12-2-1-7-22-12/h1-8H,(H,15,18)
InChIKey
KAQNTNAYHXCMIP-UHFFFAOYSA-N
Compound name
4-nitro-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.03137 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.03865 168.7
[M+Na]+ 338.02059 176.3
[M-H]- 314.02409 179.6
[M+NH4]+ 333.06519 182.9
[M+K]+ 353.99453 169.6
[M+H-H2O]+ 298.02863 165.6
[M+HCOO]- 360.02957 191.8
[M+CH3COO]- 374.04522 196.1
[M+Na-2H]- 336.00604 173.0
[M]+ 315.03082 171.1
[M]- 315.03192 171.1
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.