CID 6450799

Brn 5618676

Structural Information

Molecular Formula
C15H23N3O4S2
SMILES
CC1=C(C(=NC(=N1)OC)OC)/C=C/C(=O)NC(CO)CSCSC
InChI
InChI=1S/C15H23N3O4S2/c1-10-12(14(21-2)18-15(16-10)22-3)5-6-13(20)17-11(7-19)8-24-9-23-4/h5-6,11,19H,7-9H2,1-4H3,(H,17,20)/b6-5+
InChIKey
TWFPTTWWWNDUBL-AATRIKPKSA-N
Compound name
(E)-3-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[1-hydroxy-3-(methylsulfanylmethylsulfanyl)propan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.113 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12028 182.7
[M+Na]+ 396.10222 187.8
[M-H]- 372.10572 181.2
[M+NH4]+ 391.14682 192.0
[M+K]+ 412.07616 182.2
[M+H-H2O]+ 356.11026 174.4
[M+HCOO]- 418.11120 190.2
[M+CH3COO]- 432.12685 215.4
[M+Na-2H]- 394.08767 179.7
[M]+ 373.11245 189.5
[M]- 373.11355 189.5
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.