CID 68460

Aureothricin

Structural Information

Molecular Formula
C9H10N2O2S2
SMILES
CCC(=O)NC1=C2C(=CSS2)N(C1=O)C
InChI
InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)
InChIKey
UGZYFXMSMFMTSM-UHFFFAOYSA-N
Compound name
N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

80
Patents

242.01837 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02565 150.3
[M+Na]+ 265.00759 162.7
[M-H]- 241.01109 155.3
[M+NH4]+ 260.05219 172.6
[M+K]+ 280.98153 158.8
[M+H-H2O]+ 225.01563 145.9
[M+HCOO]- 287.01657 166.3
[M+CH3COO]- 301.03222 190.8
[M+Na-2H]- 262.99304 150.1
[M]+ 242.01782 157.5
[M]- 242.01892 157.5
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