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 196.3
[M+Na]+ 432.11007 203.7
[M-H]- 408.11357 201.5
[M+NH4]+ 427.15467 203.2
[M+K]+ 448.08401 197.4
[M+H-H2O]+ 392.11811 185.6
[M+HCOO]- 454.11905 210.9
[M+CH3COO]- 468.13470 222.7
[M+Na-2H]- 430.09552 195.2
[M]+ 409.12030 201.1
[M]- 409.12140 201.1
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.