CID 5495967

Schembl7483347

Structural Information

Molecular Formula
C15H14N6O4S
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C15H14N6O4S/c22-13(11-6-7-12(25-11)21(23)24)18-15-20-19-14(26-15)17-9-8-16-10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,17,19)(H,18,20,22)
InChIKey
XLKXWOLIDLBVRV-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

374.0797 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08698 177.4
[M+Na]+ 397.06892 182.2
[M-H]- 373.07242 186.7
[M+NH4]+ 392.11352 187.0
[M+K]+ 413.04286 175.1
[M+H-H2O]+ 357.07696 172.2
[M+HCOO]- 419.07790 200.7
[M+CH3COO]- 433.09355 211.8
[M+Na-2H]- 395.05437 184.1
[M]+ 374.07915 178.9
[M]- 374.08025 178.9
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