CID 3702621

577764-59-1

Structural Information

Molecular Formula
C20H19N5O3S
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C20H19N5O3S/c1-3-12-25-18(16-6-4-5-11-21-16)23-24-20(25)29-13-17(26)22-15-9-7-14(8-10-15)19(27)28-2/h3-11H,1,12-13H2,2H3,(H,22,26)
InChIKey
KANWWIWRRVYHSE-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.12085 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12813 195.1
[M+Na]+ 432.11007 207.0
[M+NH4]+ 427.15467 199.2
[M+K]+ 448.08401 201.0
[M-H]- 408.11357 197.6
[M+Na-2H]- 430.09552 201.9
[M]+ 409.12030 197.6
[M]- 409.12140 197.6
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.