CID 5495956

Schembl7484123

Structural Information

Molecular Formula
C14H9Cl2N5O4S
SMILES
C1=CC(=C(C=C1CNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C14H9Cl2N5O4S/c15-8-2-1-7(5-9(8)16)6-17-13-19-20-14(26-13)18-12(22)10-3-4-11(25-10)21(23)24/h1-5H,6H2,(H,17,19)(H,18,20,22)
InChIKey
BUTKZFUPYUVHLN-UHFFFAOYSA-N
Compound name
N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

412.97522 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.98250 191.4
[M+Na]+ 435.96444 199.2
[M-H]- 411.96794 200.3
[M+NH4]+ 431.00904 201.5
[M+K]+ 451.93838 190.6
[M+H-H2O]+ 395.97248 188.3
[M+HCOO]- 457.97342 203.9
[M+CH3COO]- 471.98907 213.8
[M+Na-2H]- 433.94989 193.8
[M]+ 412.97467 197.1
[M]- 412.97577 197.1
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

patents stripe