CID 6450473

Tivanidazole

Structural Information

Molecular Formula
C11H13N5O2S
SMILES
CCC1=NN=C(S1)/C(=C/C2=NC=C(N2C)[N+](=O)[O-])/C
InChI
InChI=1S/C11H13N5O2S/c1-4-9-13-14-11(19-9)7(2)5-8-12-6-10(15(8)3)16(17)18/h5-6H,4H2,1-3H3/b7-5+
InChIKey
FAMHRHPGWNQVGW-FNORWQNLSA-N
Compound name
2-ethyl-5-[(E)-1-(1-methyl-5-nitroimidazol-2-yl)prop-1-en-2-yl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

279.079 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08628 161.5
[M+Na]+ 302.06822 171.7
[M-H]- 278.07172 165.4
[M+NH4]+ 297.11282 176.1
[M+K]+ 318.04216 164.0
[M+H-H2O]+ 262.07626 157.8
[M+HCOO]- 324.07720 179.9
[M+CH3COO]- 338.09285 191.8
[M+Na-2H]- 300.05367 162.7
[M]+ 279.07845 164.4
[M]- 279.07955 164.4
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.