CID 211733

5-methyl-3-veratrylrhodanine

Structural Information

Molecular Formula
C13H15NO3S2
SMILES
CC1C(=O)N(C(=S)S1)CC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C13H15NO3S2/c1-8-12(15)14(13(18)19-8)7-9-4-5-10(16-2)11(6-9)17-3/h4-6,8H,7H2,1-3H3
InChIKey
LPNTXMJPOZSTGU-UHFFFAOYSA-N
Compound name
3-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.04935 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05663 164.0
[M+Na]+ 320.03857 174.0
[M-H]- 296.04207 169.9
[M+NH4]+ 315.08317 181.3
[M+K]+ 336.01251 169.1
[M+H-H2O]+ 280.04661 158.1
[M+HCOO]- 342.04755 175.7
[M+CH3COO]- 356.06320 200.7
[M+Na-2H]- 318.02402 160.2
[M]+ 297.04880 169.4
[M]- 297.04990 169.4
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

No patent data available for this compound.