CID 483876

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

Structural Information

Molecular Formula
C14H13N5O2S2
SMILES
CCSC1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C14H13N5O2S2/c1-2-22-14-18-17-12(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
OBZUGGSITOKQGF-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-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

347.05106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05834 172.6
[M+Na]+ 370.04028 182.7
[M-H]- 346.04378 178.2
[M+NH4]+ 365.08488 183.9
[M+K]+ 386.01422 171.7
[M+H-H2O]+ 330.04832 169.1
[M+HCOO]- 392.04926 185.8
[M+CH3COO]- 406.06491 199.3
[M+Na-2H]- 368.02573 173.8
[M]+ 347.05051 174.3
[M]- 347.05161 174.3
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.