CID 6477697

Tigloylpyrrothine

Structural Information

Molecular Formula
C11H12N2O2S2
SMILES
C/C=C(\C)/C(=O)NC1=C2C(=CSS2)N(C1=O)C
InChI
InChI=1S/C11H12N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h4-5H,1-3H3,(H,12,14)/b6-4+
InChIKey
PORQOSQSJUEYRC-GQCTYLIASA-N
Compound name
(E)-2-methyl-N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

268.03403 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.04131 159.5
[M+Na]+ 291.02325 170.9
[M-H]- 267.02675 164.2
[M+NH4]+ 286.06785 180.6
[M+K]+ 306.99719 166.5
[M+H-H2O]+ 251.03129 154.9
[M+HCOO]- 313.03223 173.9
[M+CH3COO]- 327.04788 196.0
[M+Na-2H]- 289.00870 157.4
[M]+ 268.03348 166.0
[M]- 268.03458 166.0
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

No patent data available for this compound.