CID 483881

2-(ethylsulfinyl)-5-[(2-imidazol-2-yl-5-nitrophenyl)methyl]-1,3,4-thiadiazole

Structural Information

Molecular Formula
C14H13N5O3S2
SMILES
CCS(=O)C1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C14H13N5O3S2/c1-2-24(22)14-18-17-12(23-14)8-9-7-10(19(20)21)3-4-11(9)13-15-5-6-16-13/h3-7H,2,8H2,1H3,(H,15,16)
InChIKey
KOLCWHCMESRPJR-UHFFFAOYSA-N
Compound name
2-ethylsulfinyl-5-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.046 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05328 176.5
[M+Na]+ 386.03522 186.0
[M-H]- 362.03872 182.2
[M+NH4]+ 381.07982 186.8
[M+K]+ 402.00916 175.5
[M+H-H2O]+ 346.04326 173.1
[M+HCOO]- 408.04420 189.0
[M+CH3COO]- 422.05985 201.1
[M+Na-2H]- 384.02067 177.3
[M]+ 363.04545 178.2
[M]- 363.04655 178.2
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.