CID 497027

2-ethylsulfanyl-5-(1-methyl-5-nitro-imidazol-2-yl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C8H9N5O2S2
SMILES
CCSC1=NN=C(S1)C2=NC=C(N2C)[N+](=O)[O-]
InChI
InChI=1S/C8H9N5O2S2/c1-3-16-8-11-10-7(17-8)6-9-4-5(12(6)2)13(14)15/h4H,3H2,1-2H3
InChIKey
RRQUARRLKQLAOX-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.01978 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02706 153.4
[M+Na]+ 294.00900 165.3
[M-H]- 270.01250 157.5
[M+NH4]+ 289.05360 168.8
[M+K]+ 309.98294 157.1
[M+H-H2O]+ 254.01704 150.7
[M+HCOO]- 316.01798 168.2
[M+CH3COO]- 330.03363 188.6
[M+Na-2H]- 291.99445 154.9
[M]+ 271.01923 157.0
[M]- 271.02033 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.