CID 1156939

482639-72-5

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OC)C3=CC=NC=C3
InChI
InChI=1S/C19H19N5O3S/c1-3-24-17(13-8-10-20-11-9-13)22-23-19(24)28-12-16(25)21-15-6-4-14(5-7-15)18(26)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKey
ZTECIBUJOZYYJT-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-ethyl-5-pyridin-4-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

397.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 192.6
[M+Na]+ 420.11007 200.2
[M-H]- 396.11357 197.9
[M+NH4]+ 415.15467 200.1
[M+K]+ 436.08401 194.6
[M+H-H2O]+ 380.11811 181.9
[M+HCOO]- 442.11905 207.3
[M+CH3COO]- 456.13470 220.5
[M+Na-2H]- 418.09552 191.9
[M]+ 397.12030 197.7
[M]- 397.12140 197.7
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.