CID 3085698

2,2'-dithiobis(4-methyl-5-nitrothiazole)

Structural Information

Molecular Formula
C8H6N4O4S4
SMILES
CC1=C(SC(=N1)SSC2=NC(=C(S2)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O4S4/c1-3-5(11(13)14)17-7(9-3)19-20-8-10-4(2)6(18-8)12(15)16/h1-2H3
InChIKey
YJAZMWZQLKWFTM-UHFFFAOYSA-N
Compound name
4-methyl-2-[(4-methyl-5-nitro-1,3-thiazol-2-yl)disulfanyl]-5-nitro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

349.9272 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.93448 175.1
[M+Na]+ 372.91642 182.7
[M-H]- 348.91992 178.7
[M+NH4]+ 367.96102 186.6
[M+K]+ 388.89036 166.8
[M+H-H2O]+ 332.92446 176.3
[M+HCOO]- 394.92540 179.6
[M+CH3COO]- 408.94105 198.0
[M+Na-2H]- 370.90187 177.9
[M]+ 349.92665 170.4
[M]- 349.92775 170.4
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

patents stripe