CID 5004246

585557-45-5

Structural Information

Molecular Formula
C19H18N4O4S
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C19H18N4O4S/c1-3-10-23-17(15-5-4-11-27-15)21-22-19(23)28-12-16(24)20-14-8-6-13(7-9-14)18(25)26-2/h3-9,11H,1,10,12H2,2H3,(H,20,24)
InChIKey
AFUPEZPSHMFNLO-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1049 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11218 192.7
[M+Na]+ 421.09412 203.9
[M+NH4]+ 416.13872 196.9
[M+K]+ 437.06806 200.7
[M-H]- 397.09762 196.2
[M+Na-2H]- 419.07957 198.1
[M]+ 398.10435 195.4
[M]- 398.10545 195.4
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.