CID 3809925

618432-49-8

Structural Information

Molecular Formula
C21H23N5O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC(=O)OCC)C3=CN=CC=C3
InChI
InChI=1S/C21H23N5O4S/c1-3-29-17-9-7-16(8-10-17)26-20(15-6-5-11-22-12-15)24-25-21(26)31-14-18(27)23-13-19(28)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)
InChIKey
LIWHVCQWGXTMJV-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.15434 202.8
[M+Na]+ 464.13628 214.0
[M+NH4]+ 459.18088 206.5
[M+K]+ 480.11022 208.5
[M-H]- 440.13978 205.1
[M+Na-2H]- 462.12173 209.1
[M]+ 441.14651 205.2
[M]- 441.14761 205.2
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.