CID 483889

2-ethylsulfonyl-5-[[2-(1h-imidazol-2-yl)-5-nitro-phenyl]methyl]-1,3,4-thiadiazole

Structural Information

Molecular Formula
C14H13N5O4S2
SMILES
CCS(=O)(=O)C1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C14H13N5O4S2/c1-2-25(22,23)14-18-17-12(24-14)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
HBEKIIQWSPPTJB-UHFFFAOYSA-N
Compound name
2-ethylsulfonyl-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

379.0409 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.04818 183.6
[M+Na]+ 402.03012 193.2
[M-H]- 378.03362 189.4
[M+NH4]+ 397.07472 193.0
[M+K]+ 418.00406 182.7
[M+H-H2O]+ 362.03816 180.5
[M+HCOO]- 424.03910 195.7
[M+CH3COO]- 438.05475 201.9
[M+Na-2H]- 400.01557 186.7
[M]+ 379.04035 185.5
[M]- 379.04145 185.5
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.