CID 497682

N-butyropyrrothine

Structural Information

Molecular Formula
C10H12N2O2S2
SMILES
CCCC(=O)NC1=C2C(=CSS2)N(C1=O)C
InChI
InChI=1S/C10H12N2O2S2/c1-3-4-7(13)11-8-9-6(5-15-16-9)12(2)10(8)14/h5H,3-4H2,1-2H3,(H,11,13)
InChIKey
QIJIZYBAHPRLHJ-UHFFFAOYSA-N
Compound name
N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

256.03403 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04131 154.6
[M+Na]+ 279.02325 166.6
[M-H]- 255.02675 159.4
[M+NH4]+ 274.06785 176.3
[M+K]+ 294.99719 162.4
[M+H-H2O]+ 239.03129 150.1
[M+HCOO]- 301.03223 170.3
[M+CH3COO]- 315.04788 193.7
[M+Na-2H]- 277.00870 154.0
[M]+ 256.03348 162.1
[M]- 256.03458 162.1
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.