CID 3002075

1,3,4-thiadiazole, 2-[[(2,5-dimethylphenyl)methyl]thio]-5-(5-nitro-2-furanyl)-

Structural Information

Molecular Formula
C15H13N3O3S2
SMILES
CC1=CC(=C(C=C1)C)CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O3S2/c1-9-3-4-10(2)11(7-9)8-22-15-17-16-14(23-15)12-5-6-13(21-12)18(19)20/h3-7H,8H2,1-2H3
InChIKey
VGYWWXQWRNBCBS-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.03983 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04711 177.0
[M+Na]+ 370.02905 187.7
[M-H]- 346.03255 187.0
[M+NH4]+ 365.07365 190.4
[M+K]+ 386.00299 179.0
[M+H-H2O]+ 330.03709 174.6
[M+HCOO]- 392.03803 193.1
[M+CH3COO]- 406.05368 202.4
[M+Na-2H]- 368.01450 177.8
[M]+ 347.03928 182.1
[M]- 347.04038 182.1
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

No patent data available for this compound.