CID 5495951

Schembl7482987

Structural Information

Molecular Formula
C22H19N5O4S
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C22H19N5O4S/c28-20(18-11-12-19(31-18)27(29)30)24-22-26-25-21(32-22)23-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,23,25)(H,24,26,28)
InChIKey
MAMXEHFVRAAUJA-UHFFFAOYSA-N
Compound name
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

449.11578 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.12306 200.4
[M+Na]+ 472.10500 203.7
[M-H]- 448.10850 212.3
[M+NH4]+ 467.14960 206.6
[M+K]+ 488.07894 195.7
[M+H-H2O]+ 432.11304 194.5
[M+HCOO]- 494.11398 220.7
[M+CH3COO]- 508.12963 224.1
[M+Na-2H]- 470.09045 203.9
[M]+ 449.11523 201.9
[M]- 449.11633 201.9
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