CID 16727631

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

Structural Information

Molecular Formula
C14H11N5O3S
SMILES
CNC1=NN=C(S1)C2=CC=C(C=C2)N=CC3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O3S/c1-15-14-18-17-13(23-14)9-2-4-10(5-3-9)16-8-11-6-7-12(22-11)19(20)21/h2-8H,1H3,(H,15,18)
InChIKey
SWKOUIULDRWPQJ-UHFFFAOYSA-N
Compound name
N-methyl-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

329.05826 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06554 171.5
[M+Na]+ 352.04748 180.1
[M-H]- 328.05098 182.7
[M+NH4]+ 347.09208 184.7
[M+K]+ 368.02142 172.7
[M+H-H2O]+ 312.05552 167.0
[M+HCOO]- 374.05646 196.5
[M+CH3COO]- 388.07211 204.6
[M+Na-2H]- 350.03293 177.3
[M]+ 329.05771 174.9
[M]- 329.05881 174.9
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

No patent data available for this compound.