CID 6870

Thiolutin

Structural Information

Molecular Formula
C8H8N2O2S2
SMILES
CC(=O)NC1=C2C(=CSS2)N(C1=O)C
InChI
InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)
InChIKey
MHMRAFONCSQAIA-UHFFFAOYSA-N
Compound name
N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

52
References

488
Patents

228.00272 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01000 146.0
[M+Na]+ 250.99194 158.9
[M-H]- 226.99544 151.1
[M+NH4]+ 246.03654 168.8
[M+K]+ 266.96588 155.2
[M+H-H2O]+ 210.99998 141.8
[M+HCOO]- 273.00092 162.3
[M+CH3COO]- 287.01657 187.9
[M+Na-2H]- 248.97739 146.2
[M]+ 228.00217 152.8
[M]- 228.00327 152.8
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