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 203.0
[M+Na]+ 464.13628 209.2
[M-H]- 440.13978 208.0
[M+NH4]+ 459.18088 208.5
[M+K]+ 480.11022 204.0
[M+H-H2O]+ 424.14432 191.8
[M+HCOO]- 486.14526 217.2
[M+CH3COO]- 500.16091 228.3
[M+Na-2H]- 462.12173 201.7
[M]+ 441.14651 210.0
[M]- 441.14761 210.0
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.