CID 16727621

5-benzylamino-2-[4-(5-nitrofurfuryldene) aminophenyl]-1,3,4-thiadiazole

Structural Information

Molecular Formula
C20H15N5O3S
SMILES
C1=CC=C(C=C1)CNC2=NN=C(S2)C3=CC=C(C=C3)N=CC4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O3S/c26-25(27)18-11-10-17(28-18)13-21-16-8-6-15(7-9-16)19-23-24-20(29-19)22-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,22,24)
InChIKey
SJZLFKUMJQTHRL-UHFFFAOYSA-N
Compound name
N-benzyl-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08957 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09685 191.6
[M+Na]+ 428.07879 198.5
[M-H]- 404.08229 205.3
[M+NH4]+ 423.12339 200.9
[M+K]+ 444.05273 189.6
[M+H-H2O]+ 388.08683 185.7
[M+HCOO]- 450.08777 215.8
[M+CH3COO]- 464.10342 218.4
[M+Na-2H]- 426.06424 196.7
[M]+ 405.08902 194.4
[M]- 405.09012 194.4
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.