CID 489657

S-[[5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]] n-aminocarbamothioate

Structural Information

Molecular Formula
C7H9N7O3S2
SMILES
CN1C(CN=C1C2=NN=C(S2)SC(=O)NN)[N+](=O)[O-]
InChI
InChI=1S/C7H9N7O3S2/c1-13-3(14(16)17)2-9-4(13)5-11-12-7(18-5)19-6(15)10-8/h3H,2,8H2,1H3,(H,10,15)
InChIKey
LHJZFRZFWBLZJQ-UHFFFAOYSA-N
Compound name
S-[[5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]] N-aminocarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.02084 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.02812 157.2
[M+Na]+ 326.01006 164.9
[M-H]- 302.01356 160.0
[M+NH4]+ 321.05466 169.7
[M+K]+ 341.98400 157.0
[M+H-H2O]+ 286.01810 154.0
[M+HCOO]- 348.01904 170.1
[M+CH3COO]- 362.03469 195.5
[M+Na-2H]- 323.99551 159.0
[M]+ 303.02029 155.2
[M]- 303.02139 155.2
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.