CID 3035829

Bismerthiazol

Structural Information

Molecular Formula
C5H6N6S4
SMILES
C(NC1=NNC(=S)S1)NC2=NNC(=S)S2
InChI
InChI=1S/C5H6N6S4/c12-4-10-8-2(14-4)6-1-7-3-9-11-5(13)15-3/h1H2,(H,6,8)(H,7,9)(H,10,12)(H,11,13)
InChIKey
RSNWORHVUOZYLT-UHFFFAOYSA-N
Compound name
5-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methylamino]-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1568
Patents

277.95367 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.96095 148.2
[M+Na]+ 300.94289 161.8
[M-H]- 276.94639 147.7
[M+NH4]+ 295.98749 161.9
[M+K]+ 316.91683 150.4
[M+H-H2O]+ 260.95093 143.7
[M+HCOO]- 322.95187 150.9
[M+CH3COO]- 336.96752 158.0
[M+Na-2H]- 298.92834 148.6
[M]+ 277.95312 145.0
[M]- 277.95422 145.0
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

patents stripe