CID 489655

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

Structural Information

Molecular Formula
C7H8N6O3S2
SMILES
CN1C(CN=C1C2=NN=C(S2)SC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C7H8N6O3S2/c1-12-3(13(15)16)2-9-4(12)5-10-11-7(17-5)18-6(8)14/h3H,2H2,1H3,(H2,8,14)
InChIKey
FHPGEYUKLGSVST-UHFFFAOYSA-N
Compound name
S-[[5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]] carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.00992 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.01720 156.1
[M+Na]+ 310.99914 164.8
[M-H]- 287.00264 159.0
[M+NH4]+ 306.04374 169.5
[M+K]+ 326.97308 157.1
[M+H-H2O]+ 271.00718 153.3
[M+HCOO]- 333.00812 168.0
[M+CH3COO]- 347.02377 191.3
[M+Na-2H]- 308.98459 156.4
[M]+ 288.00937 155.0
[M]- 288.01047 155.0
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.