CID 6418140

823211-50-3

Structural Information

Molecular Formula
C21H18N4O5S2
SMILES
CC1=C(SC(=C1C(=O)OC)NC(=O)CSC2=NC(=C(N=N2)C3=CC=CO3)C4=CC=CO4)C
InChI
InChI=1S/C21H18N4O5S2/c1-11-12(2)32-19(16(11)20(27)28-3)22-15(26)10-31-21-23-17(13-6-4-8-29-13)18(24-25-21)14-7-5-9-30-14/h4-9H,10H2,1-3H3,(H,22,26)
InChIKey
AEFDQIPDJODTMO-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.07187 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07915 206.4
[M+Na]+ 493.06109 218.1
[M+NH4]+ 488.10569 211.1
[M+K]+ 509.03503 215.7
[M-H]- 469.06459 213.3
[M+Na-2H]- 491.04654 211.6
[M]+ 470.07132 210.8
[M]- 470.07242 210.8
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.