CID 5495953

Schembl7480080

Structural Information

Molecular Formula
C21H17N5O4S
SMILES
C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C21H17N5O4S/c27-19(17-11-12-18(30-17)26(28)29)23-21-25-24-20(31-21)22-13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16H,13H2,(H,22,24)(H,23,25,27)
InChIKey
GYHTVMVTADTLBE-UHFFFAOYSA-N
Compound name
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

435.10013 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10741 196.1
[M+Na]+ 458.08935 199.9
[M-H]- 434.09285 208.2
[M+NH4]+ 453.13395 202.9
[M+K]+ 474.06329 192.1
[M+H-H2O]+ 418.09739 190.4
[M+HCOO]- 480.09833 216.7
[M+CH3COO]- 494.11398 221.3
[M+Na-2H]- 456.07480 200.1
[M]+ 435.09958 197.3
[M]- 435.10068 197.3
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.